Vanderbilt Publication List

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.

Updated Sun Sep 1 23:05:18 2013

  1. H. Zhang, K. Haule, and D. Vanderbilt, "Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study," sumbitted to Physical Review Letters. (cond-mat archive)   hz_srir

  2. S. Coh and D. Vanderbilt, "Canonical magnetic insulators with isotropic magnetoelectric coupling," submitted to Phys. Rev. B (Rapid Communications). (cond-mat archive, local copy of supplement)   sc_iso

  3. Y.S. Oh, S. Artyukhin, J.J. Yang, V. Zapf, J.W. Kim, D. Vanderbilt, and S. Cheong, "Colossal magnetoelectricity in a collinear antiferromagnet," submitted to Nature Physics.   sa_nite

  4. J. Hong and D. Vanderbilt, "First-principles theory and calculation of flexoelectricity," submitted to Phys. Rev. B. (cond-mat archive)   jh_fxe2

  5. K.F. Garrity, J.W. Bennett, K.M. Rabe, and D. Vanderbilt, "Pseudopotentials for high-throughput DFT calculations," Comp. Mater. Sci, in press. (cond-mat archive, local copy of supplement)   kg_psp

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

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

  8. 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)   jwb_afe

  9. 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)   mt_fdw

  10. 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)   am_cro

  11. 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 copy)   jwb_hex

  12. 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)   kl_org

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

  14. 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)   jh_spph

  15. 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)   mar_rmp

  16. 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)   lop_om

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

  18. J.L. Blok, K.M. Rabe, D. Vanderbilt, D.H.A. Blank, and G. Rijnders, "First-principles study of rotations in PbTiO3/PbZrO3 superlattices," Phys. Rev. B 84, 205413 (2011). (journal link, local copy)   jb_pzt

  19. 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)   ar_heus

  20. 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)   jh_fixd

  21. 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)   stro_hbf

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

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

  24. 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)   ar_aabb

  25. 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)   sc_omp

  26. 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)   xfw_rot

  27. A.A. Soluyanov and D. Vanderbilt, "Wannier representation of Z2 topological insulators," Phys. Rev. B 83, 035108 (2011). (journal link, local copy)   as_z2

  28. 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)   sc_hk

  29. 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)   ae_omp

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

  31. 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)   ar_pto

  32. 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)   ms_pd

  33. 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)   am_rot

  34. 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)   ms_long

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

  36. 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, private local copy)   am_spir

  37. &.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)   em_sup

  38. 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)   sb_bar

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

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

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

  42. 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)   ae_ax_err

  43. 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)   re_cto

  44. S. Coh and D. Vanderbilt, "Structural stability and lattice dynamics of SiO2 cristobalite," Phys. Rev. B 78, 054117 (2008). (journal link, local copy)   sc_sio2

  45. 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, private local copy)

  46. 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)   xw_mod

  47. 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)   tn_fe

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

  49. 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)   re_sto

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

  51. 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)   re_bapb

  52. 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)   tt_nmr

  53. 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)   is_mcd

  54. 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)   xjw_loop

  55. A.A. Mostofi, Y. 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, private local copy)   aam_w90

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

  57. 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)   jy_wann

  58. 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)   aa_film

  59. 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)   xjw_chi

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

  61. 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)   hnl_pol

  62. 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, private local copy)

  63. 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)   er_ir

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

  65. 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)   xjw_ahe_err

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

  67. 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)   xfw_layer

  68. 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)   xjw_phon

  69. 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)   gb_qdot

  70. 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)   gb_piez

  71. 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)   sn_gen

  72. 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)   dc_mag

  73. 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)   xfw_hh

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

  75. 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)   od_all

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

  77. 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)   sn_tri

  78. 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. (archive copy)

  79. 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)   drh_gga

  80. 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)   xfw_sys

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

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

  83. 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)   drh_str

  84. 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)

  85. 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)   ant_srti

  86. 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)   ss_phase

  87. 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)   ss_hfstack

  88. 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)   zhao_az

  89. 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)   od_epi

  90. 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)   aa_kt

  91. 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)   is_td

  92. D. Vanderbilt, "First-principles theory of polarization and electric fields in ferroelectrics," Ferroelectrics 301, 9 (2004). (journal link, local copy)   dv_emf03

  93. 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)   st_pbti

  94. 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)

  95. 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)   lh_dw

  96. 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)   mc_ext

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

  98. 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)

  99. 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)   st_heff

  100. 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)   lh_cdct

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

  102. 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)   is_ef

  103. 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)   sai_pol

  104. 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)   ji_press

  105. 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)   zhao_hfo2

  106. 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)

  107. 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)   lh_cct

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

  109. X. Zhao and D. Vanderbilt, "Phonons and lattice dielectric properties of zirconia," Phys. Rev. B 65, 075105 (2002). (journal link, local copy)   zhao_zro2

  110. 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)   is_mwf

  111. 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)   lb_pztf

  112. 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)

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

  114. 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)   fb_pol

  115. 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)

  116. 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)   bm_eperp

  117. 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)   dv_pzt

  118. 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)

  119. 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)   is_h2

  120. 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)   lb_psn

  121. 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)   pick_f

  122. 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)   sai_srti

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

  124. 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 copy)

  125. 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 copy, local copy)   lb_aspen

  126. 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)   lb_heff

  127. 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)   rn_comm

  128. 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)   lb_vca

  129. 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)   jt_core

  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)

  131. 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)   lb_piezo

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

  133. K. Ng and D. Vanderbilt, "Structure and oxidation kinetics of the Si(100)-SiO2 interface," Phys. Rev. B 59, 10132 (1999). (journal link, local copy)   ng_sio2

  134. 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)   nm_al110

  135. 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)   lb_het

  136. 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)   tu_98

  137. 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)   rn_dp90

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

  139. 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)

  140. 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.

  141. 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.

  142. 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.

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

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

  145. 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)

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

  147. 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)   rn_dsk

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

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

  150. 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)   fb_diel

  151. K. Ng and D. Vanderbilt, "Structure and apparent topography of TiO2 (110) surfaces," Phys. Rev. B 56, 10544 (1997). (journal link, local copy)   kn_tio2

  152. 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)   fb_nit

  153. 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)   nm_edft

  154. 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)   jb_doub

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

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

  157. 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.

  158. 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.

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

  160. 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).

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

  162. 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)   rn_disl

  163. 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)   ag_pto

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

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

  166. 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.

  167. 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.

  168. 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, archive copy)

  169. 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)   wz_sto

  170. 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)   jp_dw

  171. 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)   kk_imp

  172. 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)   af_hard

  173. 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)   wz_bto

  174. K. 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)   kn_2d

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

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

  177. 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.

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

  179. 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)   rw_dms

  180. 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)   wz_phal

  181. 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.

  182. 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)   kk_p

  183. 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)   sy_al

  184. 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)   rn_pol

  185. 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)   xl_sih

  186. 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)   mr_surf

  187. 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)   wz_zstar

  188. 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)   fl_sio2

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

  190. 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)   dks_perov

  191. 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)   kk_acc

  192. 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)

  193. 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)   mc_rec

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

  195. 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)   x

  196. 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)   fl_beta

  197. 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)   uspp_3

  198. 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)   xl_dm

  199. 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)

  200. 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)   cl_ice2

  201. 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)   dks_pol

  202. 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.

  203. 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)   xl_phon

  204. 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)

  205. 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)   ap_cu

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

  207. 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)   sn_au

  208. 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)   cl_ice

  209. 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, archive copy)

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

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

  212. 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)   uspp_2

  213. 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. (archive copy)

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

  215. 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.

  216. 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.

  217. 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.

  218. 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)   oa_si

  219. D. Vanderbilt, "Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism," Phys. Rev. B 41 (Rapid Communications), 7892 (1990). (journal link, local copy)   uspp_1

  220. 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.

  221. 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)   rm_orig

  222. 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)   rm_boron

  223. 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).

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

  225. 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)   st_phon

  226. 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.

  227. 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)   oa_sdom

  228. 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)   dv_as

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

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

  231. 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.

  232. D. Vanderbilt, "Model for the Energetics of Si and Ge (111) Surfaces," Phys. Rev. B 36 (Rapid Communications), 6209 (1987). (journal link, local copy)   dv_111

  233. 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). (archive copy)

  234. 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.

  235. 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)   mr_valley

  236. 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)   mp_md

  237. 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)   dv_anh

  238. 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)   cc_mow

  239. 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)   cc_lcao

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

  241. 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.

  242. 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).

  243. 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)   dv_c111b

  244. 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)   dv_phph

  245. 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)   dv_c111a

  246. 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, archive copy)

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

  248. 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).

  249. 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)   dv_se3

  250. 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)   dv_se2

  251. D. Vanderbilt and J.D. Joannopoulos, "Total Energies in Se: (I) The Trigonal Crystal," Phys. Rev. B 27, 6296 (1983). (journal link, local copy)   dv_se1

  252. 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)   dv_se

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

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

  255. 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)   dv_chx

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

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

  258. 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.

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

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.