Publication List for David Vanderbilt

A link to the electronic journal copy is given if possible. Where copyright policy allows, a link to a local copy of the electronic journal article may also appear. If these are unavailable, a link to a cond-mat archive preprint or to a local preprint may be given.

See also Google Scholar profile.

Updated Fri May 5 10:40:03 2023:

369. D. Seleznev, S. Singh, J. Bonini, K.M. Rabe, and D. Vanderbilt, "Cyclic Ferroelectric Switching and Quantized Charge Transport in CuInP2S6," submitted to Physical Review Letters. (cond-mat archive)

368. S. Lim, S. Singh, F.T. Huang, S. Pan, K. Wang, J. Kim, J. Kim, D. Vanderbilt, and S.W. Cheong, "Spin-polarized Tunneling in a Time-reversal Invariant Chiral Compound," submitted.

367. K. Park, J. Kim, S. Choi, S. Fan, C. Kim, D.G. Oh, N. Lee, S.-W. Cheong, V. Kiryukhin, Y.J. Choi, D. Vanderbilt, J.H. Lee, and J.L. Musfeldt, "Spin-phonon interactions, frustration, and magnetoelectric coupling in Co4Nb2O9 (B = Nb, Ta)," Appl. Phys. Lett. 122, 182902 (2023). (journal link, local copy of supplement)

366. J.L. Musfeldt, S. Singh, S. Fan, Y. Gu, X. Xu, S.-W. Cheong, Z. Liu, D. Vanderbilt, and K.M. Rabe, "Structural phase purification of HfO2:Y through pressure cycling," submitted.

365. D. Seleznev and D. Vanderbilt, "Towards a theory of surface orbital magnetization," Phys. Rev. B 107, 115102 (2023). (journal link, local copy)

364. J. Kim, C.Y. Huang, H. Lin, D. Vanderbilt, and N. Kioussis, "Bismuth antiphase domain wall: A three-dimensional manifestation of the Su-Schrieffer-Heeger model," Phys. Rev. B 107, 045135 (2023). (journal link, local copy)

363. J. Bonini, S. Ren, D. Vanderbilt, M. Stengel, C.E. Dreyer, and S. Coh, "Frequency splitting of chiral phonons from broken time reversal symmetry in CrI3," Phys. Rev. Lett. 130, 086701 (2023). (journal link, local copy, local copy of supplement)

362. R. Xiao, J. Zhang, J. Chamorro, J. Kim, T.M. McQueen, D. Vanderbilt, M. Kayyalha, Y. Li, and N. Samarth, "Integer quantum Hall effect and enhanced g factor in quantum-confined Cd3As2 films," Phys. Rev. B 106, L201101 (2022). (journal link, local copy, local copy of supplement)

361. S. Ren, H. Yang, S. Singh, P.E. Batson, and E.L. Garfunkel, "Electronic structure of Humble defects in Ge and Ge0.8Si0.2," Phys. Rev. B 106, 155302 (2022). (journal link, local copy)

360. G. Cheng, Y.W. Yeh, S. Singh, N. Yao, K.M. Rabe, D. Vanderbilt, P.E. Batson, L. Pan, G. Xu, and S. Xu, "Differentiating the binding states in calcium carbonate polymorphs by low-loss electron-energy-loss spectroscopy," submitted.

359. T. Berry, V.J. Stewart, B.W.Y. Redemann, C. Lygouras, N. Varnava, D. Vanderbilt, and T.M. McQueen, "A-type antiferromagnetic order in the Zintl phase insulator EuZn2P2," Phys. Rev. B 106, 054420 (2022). (journal link, local copy)

358. W. Ge, J. Kim, Y.T. Chan, D. Vanderbilt, J. Yan, and W. Wu, "Direct visualization of surface spin-flip transition," Phys. Rev. Lett. 129, 107204 (2022). (journal link, local copy, local copy of supplement)

357. N. Varnava, T. Berry, T.M. McQueen, and D. Vanderbilt, "Engineering magnetic topological insulators in Eu5M2X6 Zintls," Phys. Rev. B 105, 235128 (2022). (journal link, local copy, local copy of supplement)

356. T. Berry, N. Varnava, D. Ryan, V. Stewart, R. Rästa, I. Heinmaa, N. Kumar, W. Schnelle, R. Bhandia, C. Pasco, N.P. Armitage, R. Stern, C. Felser, D. Vanderbilt, and T.M. McQueen, "Bonding and Suppression of a Magnetic Phase Transition in EuMn2P2," JACS 145, 4527 (2013). (journal link, local copy of supplement)

355. H. Yang, S. Ren, S. Singh, E.M. Turner, K.S. Jones, P.E. Batson, D. Vanderbilt, and E. Garfunkel, "Humble planar defects in SiGe nanopillars," Phys. Rev. B 106, 054114 (2022). (journal link, local copy)

354. J.R. Chamorro, P. Chauhan, C. Sun, N. Varnava, M.J. Winiarski, N. Ng, H.K. Vivanco, L.A. Pressley, C.M. Pasco, D. Vanderbilt, Y. Li, N.P. Armitage, and T.M. McQueen, "Anomalous residual surface conductivity in a superconductor with strong spin-orbit coupling," submitted. (cond-mat archive)

353. S. Fan, S. Singh, X. Xu, K. Park, Y. Qi, S.W. Cheong, D. Vanderbilt, K.M. Rabe, and J.L. Musfeldt, "Vibrational fingerprints of ferroelectric HfO2," npj Quantum Materials 7, 32 (2022). (journal link, local copy, local copy of supplement)

352. K. Park, M.O. Yokosuk, M. Goryca, J.J. Yang, S.A. Crooker, S.-W. Cheong, K. Haule, D. Vanderbilt, H.-S. Kim, and J.L. Musfeldt, "Nonreciprocal directional dichroism at telecom wavelengths," npj Quantum Materials 7, 32 (2022). (journal link, local copy, local copy of supplement)

351. Y. Xu, H. Man, N. Tang, T. Ohtsuki, S. Baidya, S. Nakatsuji, D. Vanderbilt, and N. Drichko, "Phonon spectrum of Pr2Zr2O7 and Pr2Ir2O7 as an evidence of coupling of the lattice with electronic and magnetic degrees of freedom," Phys. Rev. B 105, 075137 (2022). (journal link, local copy, local copy of supplement)

350. Y.W. Yeh, S. Singh, D. Vanderbilt, and P. Batson, "Polarization selectivity of aloof-beam electron energy-loss spectroscopy in one-dimensional ZnO nanorods," Phys. Rev. Applied 16, 054009 (2021). (journal link, local copy)

349. S.N. Neal, S. Singh, X. Fang, C. Won, F.T. Huang, S.W. Cheong, K.M. Rabe, D. Vanderbilt, and J.L. Musfeldt, "Vibrational properties of CuInP2S6 across the ferroelectric transition," Phys. Rev. B 105, 075151 (2022). (journal link, local copy, local copy of supplement)

348. M. Kim, K. Haule, and D. Vanderbilt, "Orbital-selective Mott phase and non-Fermi liquid in FePS3," Phys. Rev. B 105, L041108 (2022). (journal link, local copy, local copy of supplement)

347. Y. Xu, H. Man, N. Tang, S. Baidya, H. Zhang, S. Nakatsuji, D. Vanderbilt, and N. Drichko, "Importance of dynamic lattice effects for crystal field excitations in quantum spin ice candidate Pr2Zr2O7," Phys. Rev. B 104, 075125 (2021). (journal link, local copy, local copy of supplement)

346. T. Rauch, T. Olsen, D. Vanderbilt, and I. Souza, "Mirror Chern numbers in the hybrid Wannier representation," PRB 103, 195103 (2021). (journal link, local copy)

345. S. Mandal, K. Haule, K.M. Rabe, and D. Vanderbilt, "Electronic correlation in nearly free electron metals with beyond-DFT methods," npj Comp. Mater. 8, 181 (2022). (journal link, local copy, local copy of supplement)

344. S.N. Neal, K.R. O'Neal, A.V. Haglund, D.G. Mandrus, H.A. Bechtel, G.L. Carr, K. Haule, D. Vanderbilt, H.S. Kim, and J.L. Musfeldt, "Exploring few and single layer CrPS4 with near-field infrared spectroscopy," 2D Materials 8, 035020 (2021). (journal link, local copy)

343. P. Pramanik, S. Singh, M.R. Chowdhury, S. Ghosh, V. Sathe, K.M. Rabe, D. Vanderbilt, M.S. Seehra, and S. Thota, "Lattice dynamics and magnetic exchange interactions in GeCo2O4, a spinel with S=1/2 pyrochlore lattice," Phys. Rev. B 104, 014433 (2021). (journal link, local copy, local copy of supplement)

342. J. Gaudet, H.Y. Yang, S. Baidya, B. Lu, G. Xu, Y. Zhao, J.A. Rodriguez, C.M. Hoffman, D.E. Graf, D.H. Torchinsky, P. Nikolić, D. Vanderbilt, F. Tafti, and C.L. Broholm, "Weyl mediated helical magnetism in NdAlSi," Nature Materials 20, 1650 (2021). (journal link, local copy of supplement)
     See related News and Views article by Max Hirschberger and Yoshinori Tokura.

341. K. Park, G.L. Pascut, G. Khanal, M.O. Yokosuk, X. Xu, B. Gao, M.J. Gutmann, A.P. Litvinchuk, V. Kiryukhin, S.-W. Cheong, D. Vanderbilt, K. Haule, and J.L. Musfeldt, "Band-Mott mixing hybridizes the gap in Fe2Mo3O8," Phys. Rev. B 104, 195143 (2021). (journal link, local copy, local copy of supplement)

340. S. Ren, I. Souza, and D. Vanderbilt, "Quadrupole moments, edge polarizations, and corner charges in the Wannier representation," Phys. Rev. B 103, 035147 (2021). (journal link, local copy)

339. S. Singh, A.H. Romero, J. Mella, V. Eremeev, E. Muñoz, A.N. Alexandrova, K.M. Rabe, D. Vanderbilt, and F. Muñoz, "High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2," npj Quantum Materials 7, 37 (2022). (journal link, local copy, local copy of supplement)

338. S. Baidya and D. Vanderbilt, "First principles theory of Dirac semimetal Cd3As2 under Zeeman magnetic field," Phys. Rev. B 102, 165115 (2020). (journal link, local copy)

337. N. Varnava, J.H. Wilson, J.H. Pixley, and D. Vanderbilt, "Controllable quantum point junction on the surface of an antiferromagnetic topological insulator," Nature Communications 12, 3998 (2021). (journal link, local copy, local copy of supplement)

336. K. Choudhary, K.F. Garrity, A.C.E. Reid, B. DeCost, A.J. Biacchi, A.R.H. Walker, Z. Trautt, J. Hattrick-Simpers, A.G. Kusne, A. Centrone, A. Davydov, J. Jiang, R. Pachter, G. Cheon, E. Reed, A. Agrawal, X. Qian, V. Sharma, H. Zhuang, S.V. Kalinin, B.G. Sumpter, G. Pilania, P. Acar, S. Mandal, K. Haule, D. Vanderbilt, K. Rabe, and F. Tavazza, "JARVIS: An Integrated Infrastructure for Data-driven Materials Design," npj Computational Materials 6, 173 (2020). (journal link, local copy)

335. T. Olsen, T. Rauch, D. Vanderbilt, and I. Souza, "Gapless hinge states from adiabatic pumping of axion coupling," Phys. Rev. B 102, 035166 (2020). (journal link, local copy)

334. X. Liu, S. Singh, V. Drouin-Touchette, T. Asaba, J.H. Brewer, Q. Zhang, Y. Cao, B. Pal, S. Middey, P.S.A. Kumar, M. Kareev, L. Gu, D.D. Sarma, P. Shafer, E. Arenholz, J.W. Freeland, L. Li, D. Vanderbilt, and J. Chakhalian, "Proximate quantum spin liquid on designer lattice," Nano Lett. 21, 2010 (2021). (journal link, local copy of supplement)

333. S.N. Neal, H.S. Kim, A.V. Haglund, K.A. Smith, D.G. Mandrus, H.A. Bechtel, G.L. Carr, K. Haule, D. Vanderbilt, and J.L. Musfeldt, "Symmetry crossover in layered MPS3 complexes (M = Mn, Fe, Ni) via near-field infrared spectroscopy," Phys. Rev. B 102, 085408 (2020). (journal link, local copy, local copy of supplement)

332. R.L. Dally, W.D. Ratcliff, L. Zhang, H.S. Kim, M. Bleuel, J.W. Kim, K. Haule, D. Vanderbilt, S.W. Cheong, and J.W. Lynn, "Magnetic phase transitions and spin density distribution in the molecular multiferroic GaV4S8 system," Phys. Rev. B 102, 014410 (2020). (journal link, local copy, local copy of supplement)

331. P.M. Sass, J. Kim, D. Vanderbilt, J. Yan, and W. Wu, "Robust A-type order and spin-flop transition on the surface of the antiferromagnetic topological insulator MnBi2Te4," Phys. Rev. Lett. 125, 037201 (2020). (journal link, local copy, local copy of supplement)

330. J. Bonini, D. Vanderbilt, and K.M. Rabe, "Berry flux diagonalization: application to electric polarization," Phys. Rev. B 102, 045141 (2020). (journal link, local copy)

329. S. Singh, J. Kim, K.M. Rabe, and D. Vanderbilt, "Engineering Weyl phases and nonlinear Hall effects in Td-MoTe2," Phys. Rev. Lett 125, 046402 (2020). (journal link, local copy, local copy of supplement)

328. N.C. Harms, H.S. Kim, A.J. Clune, K.A. Smith, K.R. O'Neal, A.V. Haglund, D.G. Mandrus, Z. Liu, K. Haule, D. Vanderbilt, and J.L. Musfeldt, "Piezochromism in the magnetic chalcogenide MnPS3," npj Quantum Materials 5, 56 (2020). (journal link, local copy, local copy of supplement)

327. N. Varnava, I. Souza, and D. Vanderbilt, "Axion coupling in the hybrid Wannier representation," Phys. Rev. B 101, 155130 (2020). (journal link, local copy)

326. S. Mandal, K. Haule, K.M. Rabe, and D. Vanderbilt, "Influence of magnetic ordering on the spectral properties of binary transition metal oxides," Phys. Rev. B 100, 245109 (2019). (journal link, local copy)

325. X. Liu, S. Singh, B.J. Kirby, Z. Zhong, Y. Cao, B. Pal, M. Kareev, S. Middey, J.W. Freeland, P. Shafer, E. Arenholz, D. Vanderbilt, and J. Chakhalian, "Emergent magnetic state in (111)-oriented quasi-two-dimensional spinel oxides," Nano Letters 19, 8381 (2019). (journal link, local copy of supplement)

324. S. Choi, H.S. Kim, H.H. Kim, A. Krajewska, G. Kim, M. Minola, T. Takayama, K. Haule, D. Vanderbilt, H. Takagi, and B. Keimer, "Lattice dynamics and structural transition of hyperhoneycomb iridate β-Li2IrO3 demonstrated by high-pressure Raman scattering," Phys. Rev. B 101, 054102 (2020). (journal link, local copy, local copy of supplement)

323. S. Mandal, K. Haule, K.M. Rabe, and D. Vanderbilt, "Systematic beyond-DFT study of binary transition metal oxides," npj Computational Materials 5, 115 (2019). (journal link, local copy)

322. G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, and J.R. Yates, "Wannier90 as a community code: New features and applications," J. Phys. Cond. Matt. 32, 165902 (2020). (journal link)

321. J. Kim, K.M. Rabe, and D. Vanderbilt, "Negative piezoelectric response of van der Waals layered bismuth tellurohalides," Phys. Rev. B 100, 104115 (2019). (journal link, local copy)

320. M.O. Yokosuk, H.S. Kim, K.D. Hughey, J.W. Kim, K.R. O'Neal, J. Yang, S. Crooker, K. Haule, S.W. Cheong, D. Vanderbilt, and J.L. Musfeldt, "Nonreciprocal directional dichroism of a chiral magnet in the visible range," npj Quantum Materials 5, 20 (2020). (journal link, local copy, local copy of supplement)

319. Z. Jiang, C. Paillard, D. Vanderbilt, H. Xiang, and L. Bellaiche, "Designing multifunctionality via assembling dissimilar materials: The case of epitaxial AlN/ScN superlattices," Phys. Rev. Lett. 123, 096801 (2019). (journal link, local copy, local copy of supplement)

318. J. Moon, J. Kim, N. Koirala, M. Salehi, D. Vanderbilt, and S. Oh, "Ferromagnetic anomalous Hall effect in Cr-doped Bi2Se3 thin films via surface-state engineering," Nano Letters 19, 3409 (2019). (journal link)

317. F.T. Huang, S.J. Lim, S. Singh, J. Kim, L. Zhang, J.W. Kim, M.W. Chu, K.M. Rabe, D. Vanderbilt, and S.W. Cheong, "Polar and phase domain walls with conducting interfacial states in a Weyl semimetal MoTe2," Nature Communications 10, 4211 (2019). (journal link, local copy, local copy of supplement)

316. S.N. Neal, H.S. Kim, K.A. Smith, A.V. Haglund, D.G. Mandrus, H.A. Bechtel, G.L. Carr, K. Haule, D. Vanderbilt, and J.L. Musfeldt, "Near-field infrared spectroscopy of single layer MnPS3," Phys. Rev. B 100, 075428 (2019). (journal link, local copy, local copy of supplement)

315. D. Vanderbilt, "Berry Phases in Electronic Structure Theory" (Book), Cambridge University Press, 2018. (CUP web page)

314. A. Schiaffino, C.E. Dreyer, D. Vanderbilt, and M. Stengel, "Metric-wave approach to flexoelectricity within density-functional perturbation theory," Phys. Rev. B 99, 085107 (2019). (journal link, local copy)

313. H.S. Kim, K. Haule, and D. Vanderbilt, "Molecular Mott state in the deficient spinel GaV4S8," Phys. Rev. B 102, 081105 (2020). (journal link, local copy, local copy of supplement)

312. X. Liu, M. Kotiuga, H.S. Kim, A.T. N'Diaye, Y. Choi, Y. Cao, M. Kareev, F. Wen, B. Pal, J.W. Freeland, D. Haskel, P. Shafer, E. Arenholz, K. Haule, D. Vanderbilt, K.M. Rabe, and J. Chakhalian, "Interfacial Mott state in iridate-nickelate superlattices," PNAS 116, 19863 (2019). (journal link)

311. N. Varnava and D. Vanderbilt, "Surfaces of axion insulators," Phys. Rev. B 98, 245117 (2018). (journal link, local copy)

310. M. Ye, H.S. Kim, J.W. Kim, C.J. Won, K. Haule, D. Vanderbilt, S.W. Cheong, and G. Blumberg, "Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra," Phys. Rev. B 98, 201105(R) (2018). (journal link, local copy, local copy of supplement)

309. H.S. Kim, K. Haule, and D. Vanderbilt, "Mott metal-insulator transitions in pressurized layered trichalcogenides," Phys. Rev. Lett. 123, 236401 (2019). (journal link, local copy, local copy of supplement)

308. J. Kim, H.S. Kim, and D. Vanderbilt, "Nearly triple nodal point topological phase in half-metallic GdN," Phys. Rev. B 98, 155122 (2018). (journal link, local copy)

307. C. Chen, H.S. Kim, A.S. Admasu, S.W. Cheong, K. Haule, D. Vanderbilt, and W. Wu, "Trimer bonding states on the surface of transition-metal dichalcogenide TaTe2," Phys. Rev. B 98, 195423 (2018). (journal link, local copy)

306. M. Stengel and D. Vanderbilt, "Quantum theory of mechanical deformations," Phys. Rev. B 98, 125133 (2018). (journal link, local copy)

305. T. Rauch, T. Olsen, D. Vanderbilt, and I. Souza, "Geometric and nongeometric contributions to the surface anomalous Hall conductivity," Phys. Rev. B 98, 115108 (2018). (journal link, local copy)

304. T. Birol, K. Haule, and D. Vanderbilt, "Nature of the magnetic interactions in Sr3NiIrO6," Phys. Rev. B 98, 134432 (2018). (journal link, local copy, local copy of supplement)

303. C. Dreyer, M. Stengel, and D. Vanderbilt, "Current-density implementation for calculating flexoelectric coefficients," Phys. Rev. B 98, 075153 (2018). (journal link, local copy)

302. Y. Chen, Y. Xie, Y. Gao, P.Y. Chang, S. Zhang, and D. Vanderbilt, "Nexus networks in carbon honeycombs," Phys. Rev. Mater. 2, 044205 (2018). (journal link, local copy, local copy of supplement)

301. B. Monserrat and D. Vanderbilt, "Phonon-assisted spin splitting in centrosymmetric crystals," unpublished. (cond-mat archive)

300. C. Gong, Y. Xie, Y. Chen, H.S. Kim, and D. Vanderbilt, "Symmorphic intersecting nodal rings in semiconducting layers," Phys. Rev. Lett 120, 106403 (2018). (journal link, local copy, local copy of supplement)

299. B. Monserrat and D. Vanderbilt, "Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides," PR Materials 1, 054201 (2017). (journal link, local copy)

298. Y. Gao, D. Vanderbilt, and D. Xiao, "Microscopic Theory of Spin Toroidization in Periodic Crystals," Phys. Rev. B 97, 134423 (2018). (journal link, local copy)

297. S.S. Tsirkin, I. Souza, and D. Vanderbilt, "Composite Weyl nodes stabilized by screw symmetry with and without time reversal," Phys. Rev. B 96, 045102 (2017). (journal link, local copy)

296. B. Monserrat, J.W. Bennett, K.M. Rabe, and D. Vanderbilt, "Antiferroelectric topological insulators in ABC compounds," Phys. Rev. Lett. 119, 036802 (2017). (journal link, local copy, local copy of supplement)

295. T. Olsen, M. Taherinejad, I. Souza, and D. Vanderbilt, "Surface theorem for the Chern-Simons axion coupling," Phys. Rev. B 95, 075137 (2017). (journal link, local copy)

294. M. Ye and D. Vanderbilt, "Domain walls and ferroelectric reversal in corundum derivatives," Phys. Rev. B 95, 014105 (2017). (journal link, local copy)

293. D. Gresch, G. Autès, O.V. Yazyev, M. Troyer, D. Vanderbilt, B.A. Bernevig, and A.A. Soluyanov, "Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials," Phys. Rev. B 95, 075146 (2017). (journal link, local copy)

292. K.R. Bagnall, C.E. Dreyer, D. Vanderbilt, and E.N. Wang, "Electric field dependence of optical phonon frequencies in wurtzite GaN observed in GaN high electron mobility transistors," J. Appl. Phys. 120, 144104 (2016). (journal link, local copy)

291. B. Monserrat and D. Vanderbilt, "Temperature effects in the band structure of topological insulators," Phys. Rev. Lett. 117, 226801 (2016). (journal link, local copy, local copy of supplement)
     See also Physics, "Synopsis: Topological Insulators Feel the Heat." (journal link)

290. J. Liu, S.Y. Park, K.F. Garrity, and D. Vanderbilt, "Flux states and topological phases from spontaneous time-reversal symmetry breaking in CrSi(Ge)Te3-based systems," Phys. Rev. Lett. 117, 257201 (2016). (journal link, local copy, local copy of supplement)

289. H. Huang, J. Liu, D. Vanderbilt, and W. Duan, "Topological nodal-line semimetals in alkaline-earth stannides, germanides and silicides," Phys. Rev. B 93, 201114 (2016). (journal link, local copy, local copy of supplement)

288. J.G. Cherian, T. Birol, N.C. Harms, B. Gao, S.W. Cheong, D. Vanderbilt, and J.L. Musfeldt, "Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7," Applied Physics Letters 108, 262901 (2016). (journal link, local copy)

287. M. Ye and D. Vanderbilt, "Ferroelectricity in corundum derivatives," Phys. Rev. B 93, 134303 (2016). (journal link, local copy, local copy of supplement)

286. D. Di Sante, P. Barone, A. Stroppa, K.F. Garrity, D. Vanderbilt, and S. Picozzi, "Intertwined Rashba, Dirac and Weyl fermions in hexagonal hyperferroelectrics," Phys. Rev. Lett. 117, 076401 (2016). (journal link, local copy)

285. C.E. Dreyer, A. Janotti, C.G. Van de Walle, and D. Vanderbilt, "Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides," Phys. Rev. X 6, 021038 (2016). (journal link, local copy, local copy of supplement) . See also news article in Semiconductor Today.

284. M.O. Yokosuk, A. al-Wahish, S. Artyukhin, K.R. O'Neal, D. Mazumdar, P. Chen, J. Yang, Y.S. Oh, S.A. McGill, K. Haule, S.W. Cheong, D. Vanderbilt, and J.L. Musfeldt, "Magnetoelectric coupling through the spin flop transition in Ni3TeO6," Phys. Rev. Lett. 117, 147402 (2016). (journal link, local copy, local copy of supplement)

283. J. Liu and D. Vanderbilt, "Gauge-discontinuity contributions to Chern-Simons orbital magnetoelectric coupling," Phys. Rev. B 92, 245138 (2015). (journal link, local copy)

282. K. Lejaeghere*, "Reproducibility in density functional theory calculations of solids," Science 351, 1415 (2016). (journal link) (*)With 68 other authors. Downloadable at DeltaCodes.

281. M.O. Yokosuk, S. Artyukhin, A. al-Wahish, X. Wang, J. Yang, Z. Li, S.W. Cheong, D. Vanderbilt, and J.L. Musfeldt, "Tracking the continuous spin-flop transition in Ni3TeO6 by infrared spectroscopy," Phys. Rev. B 92, 144305 (2015). (journal link, local copy)

280. M. Stengel and D. Vanderbilt, "First-principles theory of flexoelectricity," in Flexoelectricity in Solids: From Theory to Applications, A.K. Tagantsev and P. Yudin, eds. (World Scientific, Singapore, 2016), Chapter 2, pp. 31-110. (local preprint)

279. H. Huang, Z. Liu, H. Zhang, W. Duan, and D. Vanderbilt, "Emergence of a Chern-insulating state from a semi-Dirac dispersion," Phys. Rev. B 92, 161115(R) (2015). (journal link, local copy, local copy of supplement)

278. D. Gosálbez-Martínez, I. Souza, and D. Vanderbilt, "Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe," Phys. Rev. B 92, 085138 (2015). (journal link, local copy, local copy of supplement)

277. H. Zhang, K. Haule, and D. Vanderbilt, "Metal-insulator transition and topological properties of pyrochlore iridates," Phys. Rev. Lett. 118, 026404 (2017). (journal link, local copy, local copy of supplement)

276. Y. Zhou, K.M. Rabe, and D. Vanderbilt, "Surface polarization and edge charges," Phys. Rev. B (RC) 92, 041102 (2015). (journal link, local copy)

275. M. Ye and D. Vanderbilt, "Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites," Phys. Rev. B 92, 035107 (2015). (journal link, local copy, local copy of supplement)

274. A.A. Mostofi, J.R. Yates, G. Pizzi, Y.S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, "An updated version of Wannier90: A tool for obtaining maximally-localized Wannier functions from energy bands," Comput. Phys. Commun. 185, 2309 (2014). (journal link, local copy)

273. J.W. Kim, S. Artyukhin, E.D. Mun, M. Jaime, N. Harrison, A. Hansen, J.J. Yang, Y.S. Oh, D. Vanderbilt, V.S. Zapf, and S.-W. Cheong, "Successive magnetic field-induced transitions and colossal magnetoelectric effect in Ni3TeO6," Phys. Rev. Lett. 115, 137201 (2015). (journal link, local copy, local copy of supplement)

272. M.R. Li, M. Croft, P.W. Stephens, M. Ye, D. Vanderbilt, M. Retuerto, Z. Deng, C.P. Grams, J. Hemberger, J. Hadermann, W.M. Li, C.Q. Jin, F.O. Saouma, J.I. Jang, H. Akamatsu, V. Gopalan, D. Walker, and M. Greenblatt, "Mn2FeWO6: a new Ni3TeO6-type polar and magnetic oxide," Adv. Mater. 27, 2177 (2015). (journal link, request article)

271. M. Taherinejad and D. Vanderbilt, "Adiabatic pumping of Chern-Simons axion coupling," Phys. Rev. Lett. 114, 096401 (2015). (journal link, local copy)

270. J. Liu and D. Vanderbilt, "Weyl semimetals from noncentrosymmetric topological insulators," Phys. Rev. B 90, 155316 (2014). (journal link, local copy)

269. M. Brahlek, N. Koirala, J. Liu, T.I. Yusufaly, M. Salehi, M.G. Han, Y. Zhu, D. Vanderbilt, and S. Oh, "Tunable inverse topological heterostructure utilizing (Bi1-xInx)2Se3," Phys. Rev. B 93, 125416 (2016). (journal link, local copy, local copy of supplement)

268. J. Liu and D. Vanderbilt, "Spin-orbit spillage as a measure of band inversion in insulators," Phys. Rev. B 90, 125133 (2014). (journal link, local copy)

267. H. Zhang, H. Huang, K. Haule, and D. Vanderbilt, "Quantum anomalous Hall phase in (001) double-perovskite monolayers via intersite spin-orbit coupling," Phys. Rev. B 90, 165143 (2014). (journal link, local copy)

266. K.F. Garrity and D. Vanderbilt, "Chern insulator at a magnetic rocksalt interface," Phys. Rev. B 90, 121103 (2014). (journal link, local copy)

265. M. Ye and D. Vanderbilt, "Dynamical magnetic charges and linear magnetoelectricity," Phys. Rev. B 89, 064301 (2014). (journal link, local copy)

264. M. Taherinejad, K.F. Garrity, and D. Vanderbilt, "Wannier Center Sheets in Topological Insulators," Phys. Rev. B 89, 115102 (2014). (journal link, local copy)

263. D. Vanderbilt, I. Souza, and F.D.M. Haldane, "Comment on `Weyl fermions and the anomalous Hall effect in metallic ferromagnets'," Phys. Rev. B 89, 117101 (2014). (journal link, local copy)

262. K.F. Garrity, K.M. Rabe, and D. Vanderbilt, "Hyperferroelectrics: Proper ferroelectrics with persistent polarization," Phys. Rev. Lett. 112, 127601 (2014). (journal link, local copy)
     See also "Physics Viewpoint" by N.A. Benedek and M. Stengel, "Polarization that Holds Steady," Physics 7, 32 (2014). (journal link)

261. J. Liu and D. Vanderbilt, "Topological phase transitions in (Bi1-xSbx)2Se3 and (Bi1-xInx)2Se3," Phys. Rev. B 88, 224202 (2013). (journal link, local copy)

260. G.L. Pascut, K. Haule, M.J. Gutmann, S.A. Barnett, A. Bombardi, S. Artyukhin, D. Vanderbilt, J.J. Yang, S.-W. Cheong, and V. Kiryukhin, "Dimerization-induced cross-layer quasi-two-dimensionality in metallic IrTe2," Phys. Rev. Lett. 112, 086402 (2014). (journal link, local copy, local copy of supplement)

259. H. Zhang, K. Haule, and D. Vanderbilt, "Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study," Phys. Rev. Lett. 111, 246402 (2013). (journal link, local copy, local copy of supplement)

258. S. Coh and D. Vanderbilt, "Canonical magnetic insulators with isotropic magnetoelectric coupling," Phys. Rev. B 88, 121106 (2013). (journal link, local copy, local copy of supplement)

257. Y.S. Oh, S. Artyukhin, J.J. Yang, V. Zapf, J.W. Kim, D. Vanderbilt, and S.W. Cheong, "Non-hysteretic colossal magnetoelectricity in a collinear antiferromagnet," Nature Communications 5, 3201 (2014). (journal link, local copy of supplement)

256. J. Hong and D. Vanderbilt, "First-principles theory and calculation of flexoelectricity," Phys. Rev. B 88, 174107 (2013). (journal link, local copy)

255. K.F. Garrity, J.W. Bennett, K.M. Rabe, and D. Vanderbilt, "Pseudopotentials for high-throughput DFT calculations," Comp. Mater. Sci. 81, 446 (2014). (journal link, local preprint, local copy of supplement)

254. J. Hong and D. Vanderbilt, "Electrically driven octahedral rotations in SrTiO3 and PbTiO3," Phys. Rev. B 87, 064104 (2013). (journal link, local copy)

253. K.F. Garrity and D. Vanderbilt, "Chern insulators from heavy atoms on magnetic substrates," Phys. Rev. Lett. 110, 116802 (2013). (journal link, local copy)

252. J.W. Bennett, K.F. Garrity, K.M. Rabe, and D. Vanderbilt, "Orthorhombic ABC semiconductors as antiferroelectrics," Phys. Rev. Lett. 110, 017603 (2013). (journal link, local copy)

251. M. Taherinejad, D. Vanderbilt, P. Marton, V. Stepkova, and J. Hlinka, "Bloch-type Domain Walls in Rhombohedral BaTiO3," Phys. Rev. B 86, 155138 (2012). (journal link, local copy)

250. A. Malashevich, S. Coh, I. Souza, and D. Vanderbilt, "Full magnetoelectric response of Cr2O3 from first principles," Phys. Rev. B 86, 094430 (2012). (journal link, local copy)

249. J.W. Bennett, K.F. Garrity, K.M. Rabe, and D. Vanderbilt, "Hexagonal ABC semiconductors as ferroelectrics," Phys. Rev. Lett. 109, 167602 (2012). (journal link, local copy)
     See also Physics, "Synopsis: Finding Ferroelectrics." (journal link)

248. K. Lee, B. Kolb, T. Thonhauser, D. Vanderbilt, and D.C. Langreth, "Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid," Phys. Rev. B 86, 104102 (2012). (journal link, local copy)

247. A.A. Soluyanov and D. Vanderbilt, "Smooth gauge for topological insulators," Phys. Rev. B 85, 11541 (2012). (journal link, local copy)

246. J. Hong, A. Stroppa, J. Íñiguez, S. Picozzi, and D. Vanderbilt, "Spin-phonon coupling effects in transition-metal perovskites: a DFT+U and hybrid-functional study," Phys. Rev. B 85, 054417 (2012). (journal link, local copy)

245. N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza, and D. Vanderbilt, "Maximally localized Wannier functions: Theory and applications," Rev. Mod. Phys. 84, 1419 (2012). (journal link, local copy)

244. M.G. Lopez, D. Vanderbilt, T. Thonhauser, and I. Souza, "Wannier-based calculation of the orbital magnetization in crystals," Phys. Rev. B 85, 014435 (2012). (journal link, local copy)

243. J. Hong and D. Vanderbilt, "First-principles theory of frozen-ion flexoelectricity," Phys. Rev. B 84, 180101 (2011). (journal link, local copy)

242. J.L. Blok, K.M. Rabe, D. Vanderbilt, D.H.A. Blank, and G. Rijnders, "First-principles study of rotations in PbTiO3/Ppostdocs.texbZrO3 superlattices," Phys. Rev. B 84, 205413 (2011). (journal link, local copy)

241. A. Roy, J.W. Bennett, K.M. Rabe, and D. Vanderbilt, "Half-Heusler semiconductors as piezoelectrics," Phys. Rev. Lett. 109, 037602 (2012). (journal link, local copy)

240. J. Hong and D. Vanderbilt, "Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space," Phys. Rev. B 84, 115107 (2011). (journal link, local copy)

239. A. Stroppa, D. Di Sante, S. Horiuchi, Y. Tokura, D. Vanderbilt, and S. Picozzi, "Polar distortions in hydrogen bonded organic ferroelectrics," Phys. Rev. B 84, 014101 (2011). (journal link, local copy)

238. A.A. Soluyanov and D. Vanderbilt, "Computing topological invariants without inversion symmetry," Phys. Rev. B 83, 235401 (2011). (journal link, local copy)

237. A. Malashevich, D. Vanderbilt, and I. Souza, "Orbital magnetoelectric coupling at finite electric field," Phys. Rev. B 83, 092407 (2011). (journal link, local copy)

236. A. Roy and D. Vanderbilt, "Theory of prospective perovskite ferroelectrics with double rock-salt order," Phys. Rev. B 83, 134116 (2011). (journal link, local copy)

235. S. Coh, D. Vanderbilt, A. Malashevich, and I. Souza, "Chern-Simons orbital magnetoelectric coupling in generic insulators," Phys. Rev. B 83, 085108 (2011). (journal link, local copy)

234. X. Wu, K.M. Rabe, and D. Vanderbilt, "Interface enhancement of ferroelectricity in CaTiO3/BaTiO3 superlattices," Phys. Rev. B 83, 020104 (2011). (journal link, local copy)

233. A.A. Soluyanov and D. Vanderbilt, "Wannier representation of Z2 topological insulators," Phys. Rev. B 83, 035108 (2011). (journal link, local copy)

232. S. Coh, T. Heeg, J.H. Haeni, M.D. Biegalski, J. Lettieri, L.F. Edge, K.E. O'Brien, M. Bernhagen, P. Reiche, R. Uecker, S. Trolier-McKinstry, D.G. Schlom, and D. Vanderbilt, "Si-compatible candidates for high-K dielectrics with the Pbnm perovskite structure," Phys. Rev. B 82, 064010 (2010). (journal link, local copy, local copy of supplement)

231. A.M. Essin, A.M. Turner, J.E. Moore, and D. Vanderbilt, "Orbital magnetoelectric coupling in band insulators," Phys. Rev. B 81, 205104 (2010). (journal link, local copy)

230. A. Malashevich, I. Souza, S. Coh, and D. Vanderbilt, "Theory of orbital magnetoelectric response," New J. Phys. 12, 053032 (2010). (journal link, local copy)

229. A. Roy, M. Stengel, and D. Vanderbilt, "First-principles study of high-field piezoelectricity in tetragonal PbTiO3," Phys. Rev. B 81, 014102 (2010). (journal link, local copy)

228. M. Stengel and D. Vanderbilt, "Berry-phase theory of polar discontinuities at oxide-oxide interfaces," Phys. Rev. B (Rapid Communications) 80, 241103 (2009). (journal link, local copy)

227. A. Malashevich and D. Vanderbilt, "Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles," Phys. Rev. B 80, 224407 (2009). (journal link, local copy)

226. M. Stengel, D. Vanderbilt, and N.A. Spaldin, "First-principles modeling of ferroelectric capacitors via constrained displacement field calculations," Phys. Rev. B 80, 224110 (2009). (journal link, local copy)

225. K. Cao, G.C. Guo, D. Vanderbilt, and L. He, "First-principles effective Hamiltonian simulation on multiferroic RMn2O5," Phys. Rev. Lett. 103, 257201 (2009). (journal link, local copy)

224. A. Malashevich and D. Vanderbilt, "First-principles theory of magnetically induced ferroelectricity in TbMnO3," Eur. Phys. J. B 71, 345 (2009). (journal link, local preprint)

223. E.D. Murray and D. Vanderbilt, "Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices," Phys. Rev. B (Rapid Communications) 79, 100102(R) (2009). (journal link, local copy)

222. S.P. Beckman, X. Wang, K.M. Rabe, and D. Vanderbilt, "Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films," Phys. Rev. B 79, 144124 (2009). (journal link, local copy)

221. M. Stengel, D. Vanderbilt, and N.A. Spaldin, "Enhancement of ferroelectricity at metal/oxide interfaces," Nature Materials 8, 392 (2009). (journal link)
     See related "News and Views" article by R. Cohen, "Undead layers breathe new life," Nature Materials 8, 366 (2009). (journal link)

220. S. Coh and D. Vanderbilt, "Electric polarization in a Chern insulator," Phys. Rev. Lett. 102, 107603 (2009). (journal link, local copy)

219. D.R. Hamann and D. Vanderbilt, "Maximally-localized Wannier functions for GW quasiparticles," Phys. Rev. B 79, 045109 (2009). (journal link, local copy)

218. A.M. Essin, J.E. Moore, and D. Vanderbilt, "Magnetoelectric polarizability and axion electrodynamics in crystalline insulators," Phys. Rev. Lett. 102, 146805 (2009). (journal link, local copy)
     Erratum, Phys. Rev. Lett. 103, 259902(E) (2009). (journal link, local copy)

217. R.I. Eglitis and D. Vanderbilt, "Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces," Phys. Rev. B 78, 155420 (2008). (journal link, local copy)

216. S. Coh and D. Vanderbilt, "Structural stability and lattice dynamics of SiO2 cristobalite," Phys. Rev. B 78, 054117 (2008). (journal link, local copy)

215. M. Stengel, N.A. Spaldin, and D. Vanderbilt, "Electric displacement as the fundamental variable in electronic-structure calculations," Nature Physics 5, 304 (2009). (journal link, local copy of supplement)

214. X. Wu, M. Stengel, K.M. Rabe, and D. Vanderbilt, "Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences," Phys. Rev. Lett. 101, 087601 (2008). (journal link, local copy, local copy of supplement)

213. T. Nishimatsu, U.V. Waghmare, Y. Kawazoe, and D. Vanderbilt, "Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian," Phys. Rev. B 78, 104104 (2008). (journal link, local copy, local copy of supplement)

212. A. Malashevich and D. Vanderbilt, "First-principles study of improper ferroelectricity in TbMnO3," Phys. Rev. Lett. 101, 037210 (2008). (journal link, local copy)

211. R.I. Eglitis and D. Vanderbilt, "First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces," Phys. Rev. B 77, 195408 (2008). (journal link, local copy)

210. O. Diéguez and D. Vanderbilt, "First-principles modeling of strain in perovskite ferroelectric thin films," Phase Transitions 81, 607 (2008). (journal link, request article)

209. R.I. Eglitis and D. Vanderbilt, "Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures," Phys. Rev. B 76, 155439 (2007). (journal link, local copy)

208. T. Thonhauser, D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, "A converse approach to the calculation of NMR shielding tensors," J. Chem. Phys. 131, 101101 (2009). (journal link, local copy)

207. I. Souza and D. Vanderbilt, "Dichroic f-sum rule and the orbital magnetization of crystals," Phys. Rev. B 77, 054438 (2008). (journal link, local copy)

206. X. Wang, D. Vanderbilt, J.R. Yates, and I. Souza, "Fermi-surface calculation of the anomalous Hall conductivity," Phys. Rev. B 76, 195109 (2007). (journal link, local copy)

205. A.A. Mostofi, Y.S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, "Wannier90: A tool for obtaining maximally-localized Wannier functions from energy bands," Comput. Phys. Commun. 178, 685 (2008). (journal link, local preprint)

204. O. Diéguez and D. Vanderbilt, "Theoretical study of ferroelectric potassium nitrate," Phys. Rev. B 76, 134101 (2007). (journal link, local copy)

203. J.R. Yates, X. Wang, D. Vanderbilt, and I. Souza, "Spectral and Fermi surface properties from Wannier interpolation," Phys. Rev. B 75, 195121 (2007). (journal link, local copy)

202. A.R. Akbarzadeh, L. Bellaiche, J. Íñiguez, and D. Vanderbilt, "Theoretical phase diagram of ultrathin films of incipient ferroelectrics," Appl. Phys. Lett. 90, 242918 (2007). (journal link, local copy)

201. X. Wang and D. Vanderbilt, "First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields," Phys. Rev. B 75, 115116 (2007). (journal link, local copy)

200. A. Malashevich and D. Vanderbilt, "First-principles study of polarization in Zn1-xMgxO," Phys. Rev. B 75, 045106 (2007). (journal link, local copy)

199. H.N. Lee, S.M. Nakhmanson, M.F. Chisholm, H.M. Christen, K.M. Rabe, and D. Vanderbilt, "Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics," Phys. Rev. Lett. 98, 217602 (2007). (journal link, local copy)

198. R. Resta and D. Vanderbilt, "Theory of Polarization: A Modern Approach," in {\it Physics of Ferroelectrics: a Modern Perspective}, ed. by K.M. Rabe, C.H. Ahn, and J.-M. Triscone (Springer-Verlag, 2007, Berlin), pp. 31-68. (local preprint)

197. E. Roman, J.R. Yates, M. Veithen, D. Vanderbilt, and I. Souza, "Ab initio study of the nonlinear optics of III-V semiconductors in the terahertz regime," Phys. Rev. B 74, 245204 (2006). (journal link, local copy)

196. T. Thonhauser and D. Vanderbilt, "The insulator/Chern-insulator transition in the Haldane model," Phys. Rev. B 74, 235111 (2006). (journal link, local copy)

195. X. Wang, J.R. Yates, I. Souza, and D. Vanderbilt, "Ab-initio calculation of the anomalous Hall conductivity by Wannier interpolation," Phys. Rev. B 74, 195118 (2006). (journal link, local copy)
     Erratum, Phys. Rev. B 76, 169902 (2007). (journal link, local copy)

194. D. Ceresoli and D. Vanderbilt, "Structural and dielectric properties of amorphous ZrO2 and HfO2, Phys. Rev. B 74, 125108 (2006). (journal link, local copy)

193. X. Wu, O. Diéguez, K.M. Rabe, and D. Vanderbilt, "Wannier-based definition of layer polarizations in perovskite superlattices," Phys. Rev. Lett. 97, 107602 (2006). (journal link, local copy)

192. X. Wang and D. Vanderbilt, "First-principles perturbative computation of phonon properties of insulators in finite electric fields," Phys. Rev. B 74, 054304 (2006). (journal link, local copy)

191. G. Bester, A. Zunger, X. Wu, and D. Vanderbilt, "Effect of linear and non-linear piezoelectricity on the electronic properties of InAs/GaAs quantum dots," Phys. Rev. B 74, 081305 (2006). (journal link, local copy)

190. G. Bester, A. Zunger, X. Wu, and D. Vanderbilt, "Importance of second-order piezoelectric effects in zincblende semiconductors," Phys. Rev. Lett. 96, 187602 (2006). (journal link, local copy)

189. S.M. Nakhmanson, K.M. Rabe, and D. Vanderbilt, "Predicting polarization enhancement in multicomponent ferroelectric superlattices," Phys. Rev. B 73, 060101(R), 2006. (journal link, local copy)

188. D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta, "Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals," Phys. Rev. B 74, 024408 (2006). (journal link, local copy)

187. X. Wu and D. Vanderbilt, "Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 degree domain walls," Phys. Rev. B 73, 020103(R) (2006). (journal link, local copy)

186. O. Diéguez and D. Vanderbilt, "First-principles calculations at constant polarization," Phys. Rev. Lett. 96, 056401 (2006). (journal link, local copy)

185. O. Diéguez, K.M. Rabe, and D. Vanderbilt, "First-principles study of epitaxial strain in perovskites," Phys. Rev. B 72, 144101 (2005). (journal link, local copy)

184. T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta, "Orbital magnetization in periodic insulators," Phys. Rev. Lett. 95, 137205 (2005). (journal link, local copy)

183. S.M. Nakhmanson, K.M. Rabe, and D. Vanderbilt, "Polarization enhancement in two- and three-component ferroelectric superlattices," Appl. Phys. Lett. 87, 102906 (2005). (journal link, local copy)

182. D. Vanderbilt and R. Resta, "Quantum electrostatics of insulators: Polarization, Wannier functions, and electric fields," in Conceptual foundations of materials properties: A standard model for calculation of ground- and excited-state properties, S.G. Louie and M.L. Cohen, eds. (Elsevier, The Netherlands, 2006), pp. 139-163. (request article)

181. D.R. Hamann, K.M. Rabe, and D. Vanderbilt, "Generalized-gradient-functional treatment of strain in density-functional perturbation theory," Phys. Rev. B (Brief Reports) 72, 033102 (2005). (journal link, local copy)

180. X. Wu, D. Vanderbilt, and D.R. Hamann, "Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory," Phys. Rev. B 72, 035105 (2005). (journal link, local copy)

179. R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt, "Orbital magnetization in extended systems," ChemPhysChem 6, 1815 (2005). (journal link)

178. D. Vanderbilt, X. Zhao, and D. Ceresoli, "Structural and dielectric properties of crystalline and amorphous ZrO2," Thin Solid Films 486, 125 (2005). (journal link)

177. D.R. Hamann, X. Wu, K.M. Rabe, and D. Vanderbilt, "Metric tensor formulation of strain in density-functional perturbation theory," Phys. Rev. B 71, 035117 (2005). (journal link, local copy)

176. S. Sayan, R.A. Bartynski, X. Zhao, E.P. Gusev, D. Vanderbilt, M. Croft, M. Banaszak Holl, and E. Garfunkel, "Valence and conduction band offsets of a ZrO2/SiOxNy/n-Si CMOS gate stack: a combined photoemission and inverse photoemission study," Physica Status Solidi B 241, 2246 (2004). (journal link)

175. A. Antons, J.B. Neaton, K.M. Rabe, and D. Vanderbilt, "Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles," Phys. Rev. B 71, 024102 (2005). (journal link, local copy)

174. S. Sayan, N.V. Nguyen, J. Ehrstein, T. Emge, E. Garfunkel, M. Croft, X. Zhao, D. Vanderbilt, I. Levin, E.P. Gusev, H. Kim, and P.J. McIntyre, "Structural, electronic and dielectric properties of ultrathin zirconia films on silicon," Appl. Phys. Lett. 86, 152902 (2005). (journal link, local copy)

173. S. Sayan, T. Emge, E. Garfunkel, X. Zhao, L. Wielunski, R.A. Bartynski, D. Vanderbilt, J.S. Suehle, S. Suzer, and M. Banaszak-Holl, "Band alignment issues related to HfO2/SiO2/p-Si gate stacks," J. App. Phys. 96, 7485 (2004). (journal link, local copy)

172. X. Zhao, D. Ceresoli, and D. Vanderbilt, "Amorphous ZrO2 from Ab-initio molecular dynamics: Structural, electronic and dielectric properties," Phys. Rev. B 71, 085107 (2005). (journal link, local copy)

171. O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe, and D. Vanderbilt, "Ab initio study of the phase diagram of epitaxial BaTiO3," Phys. Rev. B 69, 212101 (2004). (journal link, local copy)

170. A.R. Akbarzadeh, L. Bellaiche, K. Leung, J. Íñiguez, and D. Vanderbilt, "Atomistic simulations of the incipient ferroelectric KTaO3," Phys. Rev. B 70, 054103 (2004). (journal link, local copy)

169. I. Souza, J. Íñiguez, and D. Vanderbilt, "Dynamics of Berry-phase polarization in time-dependent electric fields," Phys. Rev. B 69, 085106 (2004). (journal link, local copy)

168. D. Vanderbilt, "First-principles theory of polarization and electric fields in ferroelectrics," Ferroelectrics 301, 9 (2004). (journal link, local copy)

167. S. Tinte, K.M. Rabe, and D. Vanderbilt, "Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure," Phys. Rev. B 68, 144105 (2003). (journal link, local copy)

166. N. Marzari, I. Souza, and D. Vanderbilt, "An introduction to maximally-localized Wannier functions," Highlight of the Month, Psi-K Newsletter 57, 129 (2003), http://psi-k.dl.ac.uk/psi-k/newsletters.html. (local preprint)

165. L. He and D. Vanderbilt, "A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3," Phys. Rev. B 68, 134103 (2003). (journal link, local copy)

164. M.H. Cohen, J.B. Neaton, L. He, and D. Vanderbilt, "Extrinsic models for the dielectric response of CaCu3Ti4O12," J. Appl. Phys. 94, 3299 (2003). (journal link, local copy)

163. J. Íñiguez, L. Bellaiche, and D. Vanderbilt, "First-principle study of (BiScO3)1-x(PbTiO3)x piezoelectric alloys," Phys. Rev. B 67, 224107 (2003). (journal link, local copy)

162. X. Zhao and D. Vanderbilt, "First-principles study of electronic and dielectric properties of ZrO2 and HfO2," in Novel Materials and Processes for Advanced CMOS, edited by M.I. Gardner, J.-P. Maria, S. Stemmer, S. De Gendt, Proceeding of the 2002 MRS Fall Meeting, Volume 745, p. N7.2.1. (local preprint)

161. S. Tinte, J. Íñiguez, K.M. Rabe, and D. Vanderbilt, "Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites," Phys. Rev. B 67, 064106 (2003). (journal link, local copy)

160. L. He, J.B. Neaton, D. Vanderbilt, and M.H. Cohen, "Lattice dielectric response of CdCu3Ti4O12 and of CaCu3Ti4O12 from first principles," Phys. Rev. B (Brief Reports) 67, 012103 (2003). (journal link, local copy)

159. D. Vanderbilt, "Book Review: Principles and Applications of Ferroelectrics and Related Materials," Materials Research Bulletin 37, 1893 (2002). (journal link)

158. I. Souza, J. Íñiguez, and D. Vanderbilt, "First-Principles Approach to Insulators in Finite Electric Fields," Phys. Rev. Lett. 89, 117602 (2002). (journal link, local copy)

157. N. Sai, K.M. Rabe, and D. Vanderbilt, "Theory of structural response to macroscopic electric fields in ferroelectric systems," Phys. Rev. B 66, 104108 (2002). (journal link, local copy)

156. J. Íñiguez and D. Vanderbilt, "First-Principles Study of the Temperature-Pressure Phase Diagram of BaTiO3," Phys. Rev. Lett. 89, 115503 (2002). (journal link, local copy)

155. X. Zhao and D. Vanderbilt, "First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide," Phys. Rev. B 65, 233106 (2002). (journal link, local copy)

154. J. Íñiguez, J.B. Neaton, and D. Vanderbilt, "Effective-Hamiltonian modeling of external pressures in ferroelectric perovskites," in Fundamental Physics of Ferroelectrics 2002 (AIP Conference Proceedings 626), R.E. Cohen, ed. (AIP, Melville, New York, 2002), p. 56. (local preprint)

153. L. He, J.B. Neaton, M.H. Cohen, D. Vanderbilt, and C.C. Homes, "A first-principles study of the structure and lattice dielectric response of CaCu3Ti4O12," Phys. Rev. B 65, 214112 (2002). (journal link, local copy)

152. B. Meyer and D. Vanderbilt, "Ab initio study of ferroelectric domain walls in PbTiO3," Phys. Rev. B 65, 104111 (2002). (journal link, local copy)

151. X. Zhao and D. Vanderbilt, "Phonons and lattice dielectric properties of zirconia," Phys. Rev. B 65, 075105 (2002). (journal link, local copy)

150. I. Souza, N. Marzari, and D. Vanderbilt, "Maximally-localized Wannier functions for entangled energy bands," Phys. Rev. B 65, 035109 (2002). (journal link, local copy)

149. L. Bellaiche, A. García, and D. Vanderbilt, "Electric-field induced polarization paths in Pb(Zr1-xTix)O3 alloys," Phys. Rev. B 64, 060103 (2001). (journal link, local copy)

148. N. Sai, B. Meyer, and D. Vanderbilt, "Ferroelectric and piezoelectric properties in the presence of compositionally broken inversion symmetry," Fundamental Physics of Ferroelectrics 2001, H. Krakauer, ed. (AIP, Melville, New York, 2001), p. 218. (local preprint)

147. L. He and D. Vanderbilt, "Exponential decay properties of Wannier functions and related quantities," Phys. Rev. Lett. 86, 5341 (2001). (journal link, local copy)

146. F. Bernardini, V. Fiorentini, and D. Vanderbilt, "Accurate calculation of polarization-related quantities in semiconductors," Phys. Rev. B 63, 193201 (2001). (journal link, local copy)

145. L. Bellaiche, A. García, and D. Vanderbilt, "Low-temperature properties of Pb(Zr1-xTix)O3 solid solutions," Ferroelectrics 266, 41 (2002). (journal link, local preprint)

144. B. Meyer and D. Vanderbilt, "Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields," Phys. Rev. B 63, 205426 (2001). (journal link, local copy)

143. D. Vanderbilt and M.H. Cohen, "Monoclinic and triclinic phases in higher-order Devonshire theory," Phys. Rev. B 63, 094108 (2001). (journal link, local copy)

142. R.W. Nunes and D. Vanderbilt, "Models of core reconstruction for the 90 degree partial dislocation in semiconductors," J. Phys. Cond. Matt. 12, 10021 (2000). (journal link, local preprint)

141. I. Souza, R.M. Martin, N. Marzari, X. Zhao, and D. Vanderbilt, "Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen," Phys. Rev. B 62, 15505 (2000). (journal link, local copy)

140. R. Hemphill, L. Bellaiche, A. García, and D. Vanderbilt, "Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys," Appl. Phys. Lett. 77, 3642 (2000). (journal link, local copy)

139. C.J. Pickard, B. Winkler, B.K. Chen, M.C. Payne, M.H. Lee, J.S. Lin, J.A. White, V. Milman, and D. Vanderbilt, " Structural properties of lanthanide and actinide compounds within the planewave pseudopotential approach," Phys. Rev. Lett. 85, 5122 (2000). (journal link, local copy)

138. N. Sai and D. Vanderbilt, "First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO3," Phys. Rev. B 62, 13942 (2000). (journal link, local copy)

137. N. Sai, B. Meyer, and D. Vanderbilt, "Compositional inversion symmetry breaking in ferroelectric perovskites," Phys. Rev. Lett. 84, 5636 (2000). (journal link, local copy)

136. S. Stolbov, H. Fu, R.E. Cohen, L. Bellaiche, and D. Vanderbilt, "Comparison of Electromechanical Properties of BaTiO3 between LAPW and a Model Hamiltonian," Fundamental Physics of Ferroelectrics 2000, R.E. Cohen, ed. (AIP, Melville, New York, 2000), p. 151. (journal link)

135. L. Bellaiche, A. García, and D. Vanderbilt, "Finite-temperature investigation of ferroelectric solid solutions from first-principles: Application to the structural properties of Pb(Zr0.5Ti0.5)O3," Fundamental Physics of Ferroelectrics 2000, R.E. Cohen, ed. (AIP, Melville, New York, 2000), p. 79. (journal link, local copy)

134. L. Bellaiche, A. García, and D. Vanderbilt, "Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first principles," Phys. Rev. Lett. 84, 5427 (2000). (journal link, local copy)

133. R.W. Nunes and D. Vanderbilt, "Stability of the Period-Doubled Core of the 90 degree Partial in Silicon" (Comment), Phys. Rev. Lett. 85, 3540 (2000). (journal link, local copy)

132. L. Bellaiche and D. Vanderbilt, "Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites," Phys. Rev. B 61, 7877 (2000). (journal link, local copy)

131. Y. Travaly, D. Vanderbilt, and X. Gonze, "Calculation of C1s core-level shifts in poly(ethylene terephthalate) and comparison with Xray photoelectron spectroscopy," Phys. Rev. B 61, 7716 (2000). (journal link, local copy)

130. B. Meyer, J. Padilla, and D. Vanderbilt, "Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces," in Faraday Discussions 114: The Surface Science of Metal Oxides (Royal Society of Chemistry, London, 2000), p. 395. (local preprint)

129. L. Bellaiche and D. Vanderbilt, "Intrinsic piezoelectric response in perovskite alloys: PMN-PT vs. PZT," Phys. Rev. Lett. 83, 1347 (1999). (journal link, local copy)

128. D. Vanderbilt, "Berry-phase theory of proper piezoelectric response," J. Phys. Chem. Solids 61, 147 (2000). (journal link, local preprint)

127. K.O. Ng and D. Vanderbilt, "Structure and oxidation kinetics of the Si(100)-SiO2 interface," Phys. Rev. B 59, 10132 (1999). (journal link, local copy)

126. N. Marzari, D. Vanderbilt, A. De Vita, and M.C. Payne, "Thermal contraction and disordering of the Al(110) surface," Phys. Rev. Lett. 82, 3296 (1999). (journal link, local copy)

125. L. Bellaiche, J. Padilla, and D. Vanderbilt, "Heterovalent and A-atom effects in A(B′B″)O3 perovskite alloys," Phys. Rev. B 59, 1834 (1999). (journal link, local copy)

124. Y. Tu, J. Tersoff, G. Grinstein, and D. Vanderbilt, "Properties of a continuous-random-network model for amorphous systems," Phys. Rev. Lett. 81, 4899 (1998). (journal link, local copy)

123. R.W. Nunes, J. Bennetto, and D. Vanderbilt, "Core reconstruction of the 90-degree partial dislocation in non-polar semiconductors," Phys. Rev. B 58, 12563 (1998). (journal link, local copy)

122. L. Bellaiche and D. Vanderbilt, "Electrostatic model of atomic ordering in complex perovskite alloys," Phys. Rev. Lett. 81, 1318 (1998). (journal link, local copy)

121. P.L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, "Maximally localized Wannier functions for disordered systems: application to amorphous silicon," Solid State Commun. 107, 7 (1998). (journal link)

120. L. Bellaiche, J. Padilla, and D. Vanderbilt, "Ferroelectric effects in PZT," in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 11.

119. N. Marzari and D. Vanderbilt, "Maximally-localized Wannier functions in perovskites: Cubic BaTiO3," in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 146.

118. A. García and D. Vanderbilt, "Temperature-dependent dielectric response of BaTiO3 from first principles," in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 53.

117. J. Padilla and D. Vanderbilt, "Ab-initio study of SrTiO3 surfaces," Surface Science 418, 64 (1998). (journal link)

116. A. García and D. Vanderbilt, "Electromechanical Behavior of BaTiO3 from First Principles," Appl. Phys. Lett. 72, 2981 (1998). (journal link, local copy)

115. D. Vanderbilt, "First-principles theory of structural phase transitions in cubic perovskites," Proceedings of the Ninth International Meeting on Ferroelectrics, Journal of the Korean Physical Society, 32, S103-S106 (1998). (local preprint)

114. D. Vanderbilt, "First-principles based modelling of ferroelectrics," invited review, Current Opinions in Solid State and Materials Science 2, 701 (1997). (journal link)

113. R.W. Nunes, J. Bennetto, and D. Vanderbilt, "Atomic structure of dislocation kinks in silicon," Phys. Rev. B 57, 10388 (1998). (journal link, local copy)

112. N. Marzari and D. Vanderbilt, "Maximally localized generalized Wannier functions for composite energy bands," Phys. Rev. B 56, 12847 (1997). (journal link, local copy)

111. D. Vanderbilt, "Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics," Phys. Rev. Lett. 79, 3966 (1997). (journal link, local copy)

110. F. Bernardini, V. Fiorentini, and D. Vanderbilt, "Polarization-based calculation of the dielectric tensor of polar crystals," Phys. Rev. Lett. 79, 3958 (1997). (journal link, local copy)

109. K.O. Ng and D. Vanderbilt, "Structure and apparent topography of TiO2 (110) surfaces," Phys. Rev. B 56, 10544 (1997). (journal link, local copy)

108. F. Bernardini, V. Fiorentini, and D. Vanderbilt, "Spontaneous polarization and piezoelectric constants of III-V nitrides," Phys. Rev. B 56, R10024 (1997). (journal link, local copy)

107. N. Marzari, D. Vanderbilt, and M.C. Payne, "Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators," Phys. Rev. Lett. 79, 1337 (1997). (journal link, local copy)

106. J. Bennetto, R.W. Nunes, and D. Vanderbilt, "A period-doubled structure for the 90 degree partial dislocation in silicon," Phys. Rev. Lett. 79, 245 (1997). (journal link, local copy)

105. J. Padilla and D. Vanderbilt, "Ab-initio study of BaTiO3 surfaces," Phys. Rev. B 56, 1625 (1997). (journal link, local copy)

104. D. Vanderbilt and W. Zhong, "First-principles Theory of Structural Phase Transitions for Perovskites: Competing Instabilities," Ferroelectrics 206-207, 181 (1998). (request article)

103. F. Bernardini, V. Fiorentini, and D. Vanderbilt, "Offsets and polarization at strained AlN/GaN polar interfaces," in III-V Nitrides (MRS Proceedings Vol. 449), F.A. Ponce, T.D. Moustakas, I. Asaki, and B.A. Monemar, eds. (Material Research Society, Pittsburgh, PA, 1997), p. 923.

102. V. Fiorentini, F. Bernadini, A. Bosin, and D. Vanderbilt, "Ab initio shallow acceptor levels in gallium nitride," Proceedings of the 23rd International Conference on the Physics of Semiconductors, M. Scheffler and R. Zimmermann, editors (World Scientific, Singapore, 1996), p. 2877.

101. D. Vanderbilt, "Ordering at surfaces from elastic and electrostatic interactions," Surface Review and Letters 4, 811 (1997). (journal link)

100. A. García and D. Vanderbilt, "Structural instabilities in perovskites: Ab-initio calculation of the dynamical properties of ferroelectric PbTiO3," Cuadernos de Cc. Fisico Químicas y Matemáticas 4, 73 (1997).

99. A. García and D. Vanderbilt, "Linear phonon-strain coupling in structural phase transitions: Stability of tetragonal PbTiO3," Ferroelectrics 194, 29 (1997).

98. R.W. Nunes, J. Bennetto, and D. Vanderbilt, "Structure, Barriers, and Relaxation Mechanisms of Kinks in the 90 degree Partial Dislocation in Silicon," Phys. Rev. Lett. 77, 1516 (1996). (journal link, local copy)

97. A. García and D. Vanderbilt, "First-principles Study of Stability and Vibrational Properties of Tetragonal PbTiO3," Phys. Rev. B 54, 3817 (1996). (journal link, local copy)

96. U. Diebold, J.F. Anderson, K.O. Ng, and D. Vanderbilt, "Evidence for the Tunneling Site on Transition Metal Oxides: TiO2," Phys. Rev. Lett. 77, 1322 (1996). (journal link, local copy)

95. J. Bennetto and D. Vanderbilt, "Semiconductor Effective Charges from Tight-binding Theory," Phys. Rev. B (Brief Reports) 53, 15417 (1996). (journal link, local copy)

94. A. Bosin, V. Fiorentini, and D. Vanderbilt, "Hydrogen, acceptors, and hydrogen-acceptor complexes in GaN," in Gallium Nitride and related compounds (MRS Proceedings Vol. 395), R.D. Dupuis, J.A. Edmond, F. Ponce, and S. Nakamura, eds. (Material Research Society, Pittsburgh, PA, 1996), p. 503.

93. A. Satta, V. Fiorentini, A. Bosin, F. Meloni, and D. Vanderbilt, "Structural and Electronic Properties of AlN, GaN, and InN, and Band-offsets at AlN/GaN (0001) and (10[1-bar]0) Interfaces," in Gallium Nitride and related compounds (MRS Proceedings Vol. 395), R.D. Dupuis, J.A. Edmond, F. Ponce, and S. Nakamura, eds. (Material Research Society, Pittsburgh, PA, 1996), p. 515.

92. A. Filippetti, A. Satta, D. Vanderbilt, and W. Zhong, "Hardness Conservation as a New Transferability Criterion: Application to Fully Non-local Pseudopotentials," Int. Journal of Quantum Chemistry 61, 421 (1997). (journal link, request article)

91. W. Zhong and D. Vanderbilt, "Effect of Quantum Fluctuations on Structural Phase Transitions in SrTiO3 and BaTiO3," Phys. Rev. B (Brief Reports) 53, 5047 (1996). (journal link, local copy)

90. J. Padilla, W. Zhong, and D. Vanderbilt, "First-Principles Investigation of 180 degree Domain Walls in BaTiO3," Phys. Rev. B 53, R5969 (1996). (journal link, local copy)

89. K.W. Kwak, D. Vanderbilt, and R.D. King-Smith, "First-principles study of phosphorus and nitrogen impurities in ZnSe," Phys. Rev. B 52, 11912 (1995). (journal link, local copy)

88. A. Filippetti, D. Vanderbilt, W. Zhong, Y. Cai, and G.B. Bachelet, "Chemical Hardness, Linear Response, and Pseudopotential Transferability," Phys. Rev. B 52, 11793 (1995). (journal link, local copy)

87. W. Zhong, D. Vanderbilt, and K.M. Rabe, "First-principles Theory of Ferroelectric Phase Transitions for Perovskite Compounds: The Case of BaTiO3," Phys. Rev. B 52, 6301 (1995). (journal link, local copy)

86. K.O. Ng and D. Vanderbilt, "Stability of periodic domain structures in a two-dimensional dipolar model," Phys. Rev. B 52, 2177 (1995). (journal link, local copy)

85. D. Vanderbilt, "Origins and Consequences of Surface Stress," Quantum Theory of Real Materials, J.R. Chelikowsky, ed. (Kluwer Academic, Boston, 1996), pp. 251-259.

84. W. Zhong and D. Vanderbilt, "Competing Structural Instabilities in Cubic Perovskites," Phys. Rev. Lett. 74, 2587 (1995). (journal link, local copy)

83. V. Fiorentini, A. Satta, D. Vanderbilt, S. Massidda, and F. Meloni, "Semicore Effects in Gallium Nitride," in The Physics of Semiconductors, D.J. Lockwood, editor (World Scientific, Singapore, 1995), p.137.

82. W. Zhong, D. Vanderbilt, R.D. King-Smith, and K. Rabe, "Coulomb Interaction and Ferroelectric Phase Transitions in Perovskite Compounds," Ferroelectrics 164, 291 (1995).

81. R.W. Nunes and D. Vanderbilt, "Generalization of the Density-matrix Method to a Non-orthogonal Basis," Phys. Rev. B 50, 17611 (1994). (journal link, local copy)

80. W. Zhong, D. Vanderbilt, and K.M. Rabe, "Phase Transitions in BaTiO3 from First Principles," Phys. Rev. Lett. 73, 1861 (1994). (journal link, local copy)

79. K.W. Kwak and D. Vanderbilt, "First-principles Study of the p-type Doping Problem of ZnSe," in Proceedings of the Fifth KSAE Northeast Regional Conference (Stevens Institute of Technology, Hoboken, NJ, 1994), p. 21.

78. K.W. Kwak, D. Vanderbilt, and R.D. King-Smith, "First-principles Study of Antisite and Interstitial Phosphorus Impurities in ZnSe," Phys. Rev. B (Rapid Communications) 50, 2711 (1994). (journal link, local copy)

77. S. Yang, R.A. Bartynski, and D. Vanderbilt, "The Unoccupied Electronic Structure of Al(111)," Phys. Rev. B 50, 12025 (1994). (journal link, local copy)

76. R.W. Nunes and D. Vanderbilt, "Real-space Approach to Calculation of Electric Polarization and Dielectric Constants," Phys. Rev. Lett. 73, 712 (1994). (journal link, local copy)

75. X.-P. Li, D. Vanderbilt, and R.D. King-Smith, "First Principles Study of Steps on the Si(111):H Surface," Phys. Rev. B 50, 4637 (1994). (journal link, local copy)

74. M. Ramamoorthy, R.D. King-Smith, and D. Vanderbilt, "First-Principles Calculations of the Energetics of Stoichiometric TiO2 Surfaces," Phys. Rev. B 49, 16721 (1994). (journal link, local copy)

73. W. Zhong, R.D. King-Smith, and D. Vanderbilt, "Giant LO--TO Splittings in Perovskite Ferroelectrics," Phys. Rev. Letters 72, 3618 (1994). (journal link, local copy)

72. F. Liu, S.H. Garofalini, R.D. King-Smith, and D. Vanderbilt, "A First-Principles Study of Crystalline Silica," Phys. Rev. B 49, 12528 (1994). (journal link, local copy)

71. M. Ramamoorthy, R.D. King-Smith, and D. Vanderbilt, "Defects on TiO2 (110) Surfaces," Phys. Rev. B 49, 7709 (1994). (journal link, local copy)

70. R.D. King-Smith and D. Vanderbilt, "First-Principles Investigation of Ferroelectricity in Perovskite Compounds," Phys. Rev. B 49, 5828 (1994). (journal link, local copy)

69. K.W. Kwak, R.D. King-Smith, and D. Vanderbilt, "Column-V Acceptors in ZnSe," Phys. Rev. B. 48, 17827 (1993). (journal link, local copy)

68. F. Liu, S.H. Garofalini, R.D. King-Smith, and D. Vanderbilt, "Structural and Electronic Properties of Sodium Metasilicate," Chem. Phys. Lett. 215, 401 (1993). (journal link)

67. M.Y. Chou, S. Wei, and D. Vanderbilt, "Comment on `Should all Surfaces be Reconstructed?' " Phys. Rev. Lett. 71, 461 (1993). (journal link, local copy)

66. C. Lee and D. Vanderbilt, "Proton Transfer in Ice," Chemical Physics Letters 210, 279 (1993). (journal link)

65. D. Vanderbilt and R.D. King-Smith, "Electric Polarization as a Bulk Quantity and its Relation to Surface Charge," Phys. Rev. B 48, 4442 (1993). (journal link, local copy)

64. F. Liu, S.H. Garofalini, R.D. King-Smith, and D. Vanderbilt, "First-principles Studies on Structural Properties of β-cristobalite," Phys. Rev. Lett. 70, 2750 (1993); and "Liu et al. Reply," Phys. Rev. Lett. 71, 3611 (1993). (journal link, local copy)

63. K. Laasonen, A. Pasquarello, C. Lee, R. Car, and D. Vanderbilt, "Car-Parrinello Molecular Dynamics with Vanderbilt's Ultrasoft Pseudopotentials," Phys. Rev. B 47, 10142 (1993). (journal link, local copy)

62. X.-P. Li, R.W. Nunes, and D. Vanderbilt, "A Density-Matrix Electronic-Structure Method with Linear System-Size Scaling," Phys. Rev. B (Brief Reports) 47, 10891 (1993). (journal link, local copy)

61. K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, "Structures of Small Water Clusters using Gradient-Corrected Density Functional Theory," Chem. Phys. Lett. 207, 208 (1993). (journal link)

60. C. Lee, D. Vanderbilt, K. Laasonen, R. Car, and M. Parrinello, "Ab-initio Studies on the Structural and Dynamical Properties of Ice," Phys. Rev. B 47, 4863 (1993). (journal link, local copy)

59. R.D. King-Smith and D. Vanderbilt, "Theory of Polarization of Crystalline Solids," Phys. Rev. B (Rapid Communications) 47, 1651 (1993). (journal link, local copy)

58. D. Vanderbilt, "Mesoscopic Ordering from Elastic and Electrostatic Interactions at Surfaces," in Computations for the Nano-Scale, P. E. Blöchl, A.J. Fisher, and C. Joachim, eds. (Kluwer Academic, 1993), p. 1.

57. X.-P. Li and D. Vanderbilt, "Calculation of Phonon-Phonon Interactions and Two-Phonon Bound States on the Si(111):H Surface," Phys. Rev. Lett. 69, 2543 (1992). (journal link, local copy)

56. K.W. Kwak, R.D. King-Smith, and D. Vanderbilt, "Pseudopotential Total-Energy Calculations of Column-V Acceptors in ZnSe," Physica B 185, 154 (1993). (journal link)

55. A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, "Ab Initio Molecular Dynamics for d-Electron Systems: Liquid Copper at 1500 K," Phys. Rev. Lett. 69, 1982 (1992). (journal link, local copy)

54. R.D. King-Smith and D. Vanderbilt, "A First-Principles Pseudopotential Investigation of Ferroelectricity in Barium Titanate," Ferroelectrics 136, 85 (1992).

53. S. Narasimhan and D. Vanderbilt, "Elastic Stress Domains and the Herringbone Reconstruction on Au(111)," Phys. Rev. Lett. 69, 1564 (1992). (journal link, local copy)

52. C. Lee, D. Vanderbilt, K. Laasonen, R. Car, and M. Parrinello, "Ab-Initio Studies on High Pressure Phases of Ice," Phys. Rev. Lett. 69, 462 (1992). (journal link, local copy)

51. D. Vanderbilt, "Phase Segregation and Work-function Variations on Metal Surfaces: Spontaneous Formation of Periodic Domain Structures," Surface Science Letters 268, L300 (1992). (journal link, request article)

50. C. Lee and D. Vanderbilt, "Energetics of Antiphase Boundaries in GaAs," Phys. Rev. B 45, 11192 (1992). (journal link, local copy)

49. D. Vanderbilt and J. Tersoff, "Negative-Curvature Fullerene Analog of C60," Phys. Rev. Lett. 68, 511 (1992). (journal link, local copy)

48. K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, "Implementation of Ultra-Soft Pseudopotentials in Ab-initio Molecular Dynamics," Phys. Rev. B 43 (Rapid Communications), 6796 (1991). (journal link, local copy)

47. D. Vanderbilt and L.K. Wickham, "Elastic Relaxation Energies of Coherent Germanium Islands on Silicon," in Evolution of Thin-Film and Surface Microstructure (MRS Proceedings Volume 202), C.V. Thompson, J.Y. Tsao, and D.J. Srolovitz, eds. (Materials Research Society, Pittsburgh, 1991), p. 555. (request article)

46. S. Narasimhan and D. Vanderbilt, "Anharmonic Self-Energies of Phonons in Silicon," Phys. Rev. B 43 (Rapid Communications), 4541 (1991). (journal link, local copy)

45. O.L. Alerhand, A.N. Berker, J.D. Joannopoulos, and D. Vanderbilt, "Phase Transitions on Misoriented Si (100) Surfaces," in The Physics of Semiconductors, E.M. Anastassakis and J.D. Joannopoulos, eds. (World Scientific, Singapore, 1990), p. 2181.

44. R.D. Meade and D. Vanderbilt, "Origins and Consequences of Stress on Semiconductor Surfaces," in The Physics of Semiconductors, E.M. Anastassakis and J.D. Joannopoulos, eds. (World Scientific, Singapore, 1990), p. 123.

43. R.D. Meade and D. Vanderbilt, "Microscopic Origins of Stress on Semiconductor Surfaces," in The Structure of Surfaces III, S.Y. Tong, M.A. Van Hove, K. Takayanagi, and X. Xide, eds. (Springer-Verlag, Berlin, 1991), p. 4.

42. O.L. Alerhand, A.N. Berker, J.D. Joannopoulos, D. Vanderbilt, R.J. Hamers, and J.E. Demuth, "Finite-Temperature Phase Diagram of Vicinal Si (100) Surfaces," Phys. Rev. Lett. 64, 2406 (1990). (journal link, local copy)

41. D. Vanderbilt, "Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism," Phys. Rev. B 41 (Rapid Communications), 7892 (1990). (journal link, local copy)

40. S. Narasimhan and D. Vanderbilt, "Lifetimes and Frequency Shifts of Phonons in Silicon," in Phonons 89, S. Hunklinger, W. Ludwig, and G. Weiss, eds. (World Scientific, Singapore, 1990), Vol. I, p. 211.

39. R.D. Meade and D. Vanderbilt, "Origins of Stress on Elemental and Chemisorbed Semiconductor Surfaces," Phys. Rev. Lett. 63, 1404 (1989). (journal link, local copy)

38. P. Bedrossian, R.D. Meade, K. Mortensen, D.M. Chen, J.A. Golovchenko, and D. Vanderbilt, "Surface Doping and Stabilization of Si (111) with Boron," Phys. Rev. Lett. 63, 1257 (1989). (journal link, local copy)

37. D. Vanderbilt, O.L. Alerhand, R.D. Meade, and J.D. Joannopoulos, "Elastic Stress Domains on the Si(100) Surface," J. Vac. Sci. Technol. B 7, 1013 (1989).

36. R.D. Meade and D. Vanderbilt, "Adatoms on Si (111) and Ge (111) Surfaces," Phys. Rev. B 40, 3905 (1989). (journal link, local copy)

35. D. Vanderbilt, S.H. Taole, and S. Narasimhan, "Anharmonic Elastic and Phonon Properties of Si," Phys. Rev. B 40, 5657 (1989); B 42, 11373(E) (1990). (journal link, local copy)

34. R.D. Meade and D. Vanderbilt, "First Principles Calculations of Surface Stress," in Atomic Scale Calculations in Materials Science (MRS Proceedings Volume 141), J. Tersoff, D. Vanderbilt, and V. Vitek, eds. (Materials Research Society, Pittsburgh, 1989), p. 451.

33. O.L. Alerhand, D. Vanderbilt, R.D. Meade, and J.D. Joannopoulos, "Spontaneous Formation of Stress Domains on Crystal Surfaces," Phys. Rev. Lett. 61, 1973 (1988); 62, 116(E) (1989). (journal link, local copy)

32. K.C. Pandey, A. Erbil, G.S. Cargill III, R.F. Boehme, and D. Vanderbilt, "Annealing of Heavily Arsenic-Doped Silicon: Electrical Deactivation and a New Defect Complex," Phys. Rev. Lett. 61, 1282 (1988). (journal link, local copy)

31. R. Natarajan and D. Vanderbilt, "New Iterative Scheme for the Diagonalization of Large, Real-Symmetric Matrices", J. Comput. Phys. 81, 218 (1989). (journal link)

30. D. Vanderbilt, "Absence of Large Compressive Stress on Si (111)," Phys. Rev. Lett. 59, 1456 (1987). (journal link, local copy)

29. D. Vanderbilt, "Understanding the Si 7x7: Energetics, Topology, and Stress," in The Structure of Surfaces II (Proceedings of the Second International Conference on the Structure of Surfaces), J.F. van der Veen and M.A. Van Hove, eds. (Springer, New York, 1988), p. 276.

28. D. Vanderbilt, "Model for the Energetics of Si and Ge (111) Surfaces," Phys. Rev. B 36 (Rapid Communications), 6209 (1987). (journal link, local copy)

27. K.C. Hass and D. Vanderbilt, "Bond Relaxation in Hg1-xCdxTe and Related Alloys," Proceedings of the U.S. Workshop on the Physics and Chemistry of Mercury Cadmium Telluride, Journal of Vacuum Science and Technology A 5, 3019 (1987). (request article)

26. K.C. Hass and D. Vanderbilt, "Structural Properties of II-VI Crystals and Alloys," Proceedings of the 18th International Conference on the Physics of Semiconductors, O. Engstrom, ed. (World Scientific, Singapore, 1987), p. 1181.

25. M. Rasolt, B.I. Halperin, and D. Vanderbilt, "Dissipation Due to a Valley Wave Channel in the Quantum Hall Effect of a Multivally Semiconductor," Phys. Rev. Lett. 57, 126 (1986). (journal link, local copy)

24. M.C. Payne, J.D. Joannopoulos, D.C. Allan, M.P. Teter, and D. Vanderbilt, "Molecular Dynamics and ab initio Total Energy Calculations," Phys. Rev. Lett. 56, 2656 (1986) (Comment). (journal link, local copy)

23. D. Vanderbilt, S.G. Louie, and M.L. Cohen, "Calculation of Anharmonic Phonon Couplings in C, Si, and Ge," Phys. Rev. B 33, 8740 (1986). (journal link, local copy)

22. C.T. Chan, D. Vanderbilt, S.G. Louie, and J.R. Chelikowsky, "Theoretical Study of the Cohesive and Structural Properties of Mo and W in BCC, FCC, and HCP Structures," Phys. Rev. B 33, 7941 (1986). (journal link, local copy)

21. C.T. Chan, D. Vanderbilt, and S.G. Louie, "Application of a General Self-consistent Scheme in the LCAO Formalism to the Electronic and Structural Properties of Si and W," Phys. Rev. B 33, 2455 (1986). (journal link, local copy)

20. D. Vanderbilt, "Optimally Smooth Norm-Conserving Pseudopotentials," Phys. Rev. B 32 (Brief Reports), 8412 (1985). (journal link, local copy)

19. D. Vanderbilt and S.G. Louie, "Energy Minimization Calculations for Diamond (111) Surface Reconstructions," in The Structure of Surfaces, M.A. Van Hove and S.Y. Tong, eds. (Springer Verlag, 1985), p. 29.

18. J.R. Chelikowsky, S.G. Louie, D. Vanderbilt, and C.T. Chan, "Total Energy Method for Solids and Solid Surfaces," Int. J. Quant. Chem 18, 105 (1984).

17. D. Vanderbilt and S.G. Louie, "Total Energies of Diamond (111) Surface Reconstructions by an LCAO Method," Phys. Rev. B 30, 6118 (1984). (journal link, local copy)

16. D. Vanderbilt, S.G. Louie, and M.L. Cohen, "Calculation of Phonon-Phonon Interactions and the Absence of Two-Phonon Bound States in Diamond," Phys. Rev. Lett. 53, 1477 (1984). (journal link, local copy)

15. D. Vanderbilt and S.G. Louie, "Total Energy Minimization for Diamond (111) Surfaces: Support for an Undimerized Pi-bonded Chain Reconstruction," Phys. Rev. B 29 (Rapid Communications), 7099 (1984). (journal link, local copy)

14. D. Vanderbilt and S.G. Louie, "A Monte Carlo Simulated Annealing Approach to Optimization over Continuous Variables," J. Comput. Phys. 56, 259 (1984). (journal link, request article)

13. D. Vanderbilt and J.D. Joannopoulos, "Total Energies of Structural Defects in Glassy Se," J. Non-Cryst. Solids 59-60, 937 (1983). (journal link)

12. D. Vanderbilt and S.G. Louie, "A First Principles LCAO Study of Ideal and Reconstructed Diamond (111) 1x1 and 2x1 Surfaces," J. Vac. Sci. Technol. B 1, 723 (1983).

11. D. Vanderbilt and J.D. Joannopoulos, "Total Energies in Se: (III) Defects in the Glass," Phys. Rev. B 27, 6311 (1983). (journal link, local copy)

10. D. Vanderbilt and J.D. Joannopoulos, "Total Energies in Se: (II) Vacancy in the Crystal," Phys. Rev. B 27, 6302 (1983). (journal link, local copy)

9. D. Vanderbilt and J.D. Joannopoulos, "Total Energies in Se: (I) The Trigonal Crystal," Phys. Rev. B 27, 6296 (1983). (journal link, local copy)

8. D. Vanderbilt and J.D. Joannopoulos, "Bonding Coordination Defects in g-Se: A `Positive U' System," Phys. Rev. Lett. 49, 823 (1982). (journal link, local copy)

7. D. Vanderbilt and J.D. Joannopoulos, "Off-Diagonal Occupation Numbers in Local Density Theory," Phys. Rev. B 26, 3203 (1982). (journal link, local copy)

6. D. Vanderbilt and J.D. Joannopoulos, "Theory of Defect States in Glassy As2Se3," Phys. Rev. B 23, 2596 (1981). (journal link, local copy)

5. D. Vanderbilt and E.J. Mele, "Effects of Disorder on the Electronic Structure of Undoped Polyacetylene," Phys. Rev. B 22, 3939 (1980). (journal link, local copy)

4. D. Vanderbilt and J.D. Joannopoulos, "Structural Excitation Energies in Selenium," Solid State Commun. 35, 535 (1980). (journal link)

3. D. Vanderbilt and J.D. Joannopoulos, "Theory of Defects in Glassy Selenium," Phys. Rev. B 22, 2927 (1980). (journal link, local copy)

2. D. Vanderbilt and J.D. Joannopoulos, "Bonding Coordination Defects in Selenium," in The Physics of Selenium and Tellurium, E. Gerlach and P. Grosse, eds. (Springer-Verlag, l979), p. 203.

1. D. Vanderbilt and J.D. Joannopoulos, "Calculation of Defect States in Amorphous Selenium," Phys. Rev. Lett. 42, 1012 (1979). (journal link, local copy)

My PhD Thesis, "A Theoretical Study of Defects in Amorphous Semiconductors" (MIT, 1981) is available as a Scanned PDF (7MB).

In case you cannot download an article, try sending me email; I might be able to send it to you.

Also please notify me of broken links above.