Vanderbilt Publication List

Publication List for Karin Rabe and David Vanderbilt

Updated Tue Apr 6 10:30:23 2021:

  1. 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

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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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   [hamann-prb05]

  10. 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   [hamann-prb05-gga]

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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)   dv_fchap

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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)   jwb_hex

  23. 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

  24. 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, private local copy, local copy of supplement)   kg_psp

  25. 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)   kg_hyper

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

  27. 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)   tm_afti

  28. 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, private local copy)   xrl_niir

  29. 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, private local copy, local copy of supplement)   fh_mote

  30. 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)   jwk_btx

  31. 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)   sm_afm

  32. 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)   sm_mag

  33. 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)   ss_mote

  34. 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)   jb_bp

  35. 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)   kc_jar

  36. S. Singh, A.H. Romero, J. Mella, V. Eremeev, E. Muñoz, A.N. Alexandrova, K.M. Rabe, D. Vanderbilt, and F. Muñoz, "First-principles design of high-temperature phonon-mediated superconductivity in two-dimensional Dirac semimetal Mg2B4C2," submitted. (private submitted copy)   ss_mgbc

  37. 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," submitted. (cond-mat archive)   ss_gco

  38. S. Mandal, K. Haule, K.M. Rabe, and D. Vanderbilt, "Electronic correlation in nearly free electron metals with beyond-DFT methods," submitted. (cond-mat archive)   sm_met