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 local preprint may be given.

Updated Sun Apr 15 10:52:13 EDT 2001

  1. L. Bellaiche, Alberto Garc\'{\i}a, and David Vanderbilt, ``Electric-field induced polarization paths in Pb(Zr$_{1-x}$Ti$_{x}$)O$_{3}$ alloys,'' submitted to Phys. Rev. B (Rapid Communications). (local preprint)
  2. Na Sai, B. Meyer, and David Vanderbilt, ``Ferroelectric and piezoelectric properties in the presence of compositionally broken inversion symmetry,'' submitted to {\sl Fundamental Physics of Ferroelectrics 2001,} H. Krakauer, ed. (AIP, Melville, New York, 2001). (local preprint)
  3. Lixin He and David Vanderbilt, ``Exponential decay properties of Wannier functions and related quantities,'' Phys. Rev. Lett. (in press). (local preprint)
  4. Fabio Bernardini, Vincenzo Fiorentini, and David Vanderbilt, ``Accurate calculation of polarization-related quantities in semiconductors,'' Phys. Rev. B (Brief Reports), in press. (local preprint)
  5. L. Bellaiche, Alberto Garc\'{\i}a, and David Vanderbilt, ``Low-temperature properties of Pb(Zr$_{1-x}$Ti$_{x}$)O$_{3}$ solid solutions,'' submitted to Ferroelectrics. (local preprint)
  6. B. Meyer and David Vanderbilt, ``Ab initio study of BaTiO$_3$ and PbTiO$_3$ surfaces in external electric fields,'' Phys. Rev. B, in press. (local preprint)
  7. David Vanderbilt and Morrel H. Cohen, ``Monoclinic and triclinic phases in higher-order Devonshire theory,'' Phys. Rev. B. {\bf 63}, 094108 (2001). (journal copy, local copy)
  8. R.W. Nunes and David Vanderbilt, ``Models of core reconstruction for the 90$^\circ$ partial dislocation in semiconductors,'' J. Phys. Cond. Matt., in press. (local preprint)
  9. Ivo Souza, Richard M. Martin, Nicola Marzari, Xinyuan Zhao, and David Vanderbilt, ``Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen,'' Phys. Rev. B {\bf 62}, 15505 (2000). (journal copy, local copy)
  10. R. Hemphill, L. Bellaiche, Alberto Garc\'{\i}a, and David Vanderbilt, ``Finite-temperature properties of disordered and ordered Pb(Sc$_{0.5}$Nb$_{0.5}$)O$_{3}$ alloys,'' Appl. Phys. Lett. {\bf 77}, 3642 (2000). (journal copy)
  11. 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. {\bf 85}, 5122 (2000). (journal copy, local copy)
  12. Na Sai and David Vanderbilt, ``First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO$_3$,'' Phys. Rev. B {\bf 62}, 13942 (2000). (journal copy, local copy)
  13. Na Sai, B. Meyer, and David Vanderbilt, ``Compositional inversion symmetry breaking in ferroelectric perovskites,'' Phys. Rev. Lett. {\bf 84}, 5636 (2000). (journal copy, local copy)
  14. S. Stolbov, H. Fu, R. E. Cohen, L. Bellaiche, and David Vanderbilt, ``Comparison of Electromechanical Properties of BaTiO$_3$ between LAPW and a Model Hamiltonian,'' {\sl Fundamental Physics of Ferroelectrics 2000,} R.E. Cohen, ed. (AIP, Melville, New York, 2000), p. 151. (journal copy)
  15. L. Bellaiche, Alberto Garc\'{\i}a, and David Vanderbilt, ``Finite-temperature investigation of ferroelectric solid solutions from first-principles: Application to the structural properties of Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$,'' {\sl Fundamental Physics of Ferroelectrics 2000,} R.E. Cohen, ed. (AIP, Melville, New York, 2000), p. 79. (journal copy, local copy)
  16. L. Bellaiche, Alberto Garc\'{\i}a, and David Vanderbilt, ``Finite-temperature properties of Pb(Zr$_{1-x}$Ti$_{x}$)O$_{3}$ alloys from first principles,'' Phys. Rev. Lett. {\bf 84}, 5427 (2000). (journal copy, local copy)
  17. R.W. Nunes and David Vanderbilt, ``Stability of the Period-Doubled Core of the 90$^\circ$ Partial in Silicon'' (Comment), Phys. Rev. Lett. {\bf 85}, 3540 (2000). (journal copy, local copy)
  18. L. Bellaiche and David Vanderbilt, ``Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites,'' Phys. Rev. B {\bf 61}, 7877 (2000). (journal copy, local copy)
  19. Y. Travaly, David Vanderbilt, and X. Gonze, ``Calculation of C1s core-level shifts in poly(ethylene terephthalate) and comparison with Xray photoelectron spectroscopy,'' Phys. Rev. B {\bf 61}, 7716 (2000). (journal copy, local copy)
  20. B. Meyer, J. Padilla, and David Vanderbilt, ``Theory of PbTiO$_3$, BaTiO$_3$, and SrTiO$_3$ Surfaces,'' in {\sl Faraday Discussions 114: The Surface Science of Metal Oxides} (Royal Society of Chemistry, London, 2000), p. 395. (local reprint)
  21. L. Bellaiche and David Vanderbilt, ``Intrinsic piezoelectric response in perovskite alloys: PMN-PT vs. PZT,'' Phys. Rev. Lett. {\bf 83}, 1347 (1999). (journal copy, local copy)
  22. David Vanderbilt, ``Berry-phase theory of proper piezoelectric response,'' J. Phys. Chem. Solids {\bf 61}, 147 (2000). (local reprint)
  23. Kwok-On Ng and David Vanderbilt, ``Structure and oxidation kinetics of the Si(100)-SiO$_2$ interface,'' Phys. Rev. B {\bf 59}, 10132 (1999). (journal copy, local copy)
  24. Nicola Marzari, David Vanderbilt, Alessandro De Vita, and M.C. Payne, ``Thermal contraction and disordering of the Al(110) surface,'' Phys. Rev. Lett. {\bf 82}, 3296 (1999). (journal copy, local copy)
  25. L. Bellaiche, J. Padilla and David Vanderbilt, ``Heterovalent and A-atom effects in \break A(B$'$B$''$)O$_{3}$ perovskite alloys,'' Phys. Rev. B {\bf 59}, 1834 (1999). (journal copy, local copy)
  26. Yuhai Tu, J. Tersoff, G. Grinstein, and David Vanderbilt, ``Properties of a continuous-random-network model for amorphous systems,'' Phys.~Rev.~Lett {\bf 81}, 4899 (1998). (journal copy, local copy)
  27. R.W. Nunes, J. Bennetto, and David Vanderbilt, ``Core reconstruction of the 90-degree partial dislocation in non-polar semiconductors,'' Phys. Rev. B {\bf 58}, 12563 (1998). (journal copy, local copy)
  28. L. Bellaiche and David Vanderbilt, ``Electrostatic model of atomic ordering in complex perovskite alloys,'' Phys. Rev. Lett. {\bf 81}, 1318 (1998). (journal copy, local copy)
  29. Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt, and Michele Parrinello, ``Maximally localized Wannier functions for disordered systems: application to amorphous silicon,'' Solid State Commun.~{\bf 107}, 7 (1998).
  30. L. Bellaiche, J. Padilla, and David Vanderbilt, ``Ferroelectric effects in PZT,'' in {\sl First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop}, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 11.
  31. Nicola Marzari and David Vanderbilt, ``Maximally-localized Wannier functions in perovskites: Cubic BaTiO$_3$,'' in {\sl First-Principles Calculations for Ferroelectrics: Fifth Wil\-liamsburg Workshop}, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 146.
  32. Alberto Garc\'{\i}a and David Vanderbilt, ``Temperature-dependent dielectric response of BaTiO$_3$ from first principles,'' in {\sl First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop}, R.E. Cohen, ed. (AIP, Woodbury, New York, 1998), p. 53.
  33. J.~Padilla and David Vanderbilt, ``Ab-initio study of SrTiO$_3$ surfaces,'' Surface Science {\bf 418}, 64 (1998).
  34. Alberto Garc\'{\i}a and David Vanderbilt, ``Electromechanical Behavior of BaTiO3 from First Principles,'' Appl. Phys. Lett. {\bf 72}, 2981 (1998). (journal copy)
  35. David Vanderbilt, ``First-principles theory of structural phase transitions in cubic perovskites,'' {\sl Proceedings of the Ninth International Meeting on Ferroelectrics,} Journal of the Korean Physical Society, {\bf 32}, S103-S106 (1998). (local preprint)
  36. David Vanderbilt, ``First-principles based modelling of ferroelectrics,'' invited review, Current Opinions in Solid State and Materials Science {\bf 2}, 701 (1997). (local preprint)
  37. R.W. Nunes, J. Bennetto, and David Vanderbilt, ``Atomic structure of dislocation kinks in silicon,'' Phys. Rev. B {\bf 57}, 10388 (1998).
  38. Nicola Marzari and David Vanderbilt, ``Maximally localized generalized Wannier functions for composite energy bands,'' Phys. Rev. B {\bf 56}, 12847 (1997).
  39. David Vanderbilt, ``Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics,'' Phys. Rev. Lett. {\bf 79}, 3966 (1997).
  40. F. Bernardini, V. Fiorentini, and D. Vanderbilt, ``Polarization-based calculation of the dielectric tensor of polar crystals,'' Phys. Rev. Lett. {\bf 79}, 3958 (1997).
  41. Kwok-On Ng and David Vanderbilt, ``Structure and apparent topography of TiO$_2$(110) surfaces,'' Phys. Rev. B {\bf 56}, 10544 (1997).
  42. Fabio Bernardini, Vincenzo Fiorentini, and David Vanderbilt, ``Spontaneous polarization and piezoelectric constants of III-V nitrides,'' Phys. Rev. B {\bf 56}, R10024 (1997).
  43. Nicola Marzari, David Vanderbilt, and M.C. Payne, ``Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators,'' Phys. Rev. Lett. {\bf 79}, 1337 (1997).
  44. J. Bennetto, R.W. Nunes, and David Vanderbilt, ``A period-doubled structure for the $90^{\circ}$ partial dislocation in silicon,'' Phys.\ Rev.\ Lett.\ {\bf 79}, 245 (1997).
  45. J. Padilla and David Vanderbilt, ``Ab-initio study of BaTiO$_3$ surfaces,'' Phys. Rev. B {\bf 56}, 1625 (1997).
  46. David Vanderbilt and W. Zhong, ``First-principles Theory of Structural Phase Transitions for Perovskites: Competing Instabilities,'' Ferroelectrics {\bf 206-207}, 181 (1998).
  47. Fabio Bernardini, Vincenzo Fiorentini, and David Vanderbilt, ``Offsets and polarization at strained AlN/GaN polar interfaces,'' in {\sl III-V Nitrides} (MRS Proceedings Vol. {\bf 449}), F.A. Ponce, T.D. Moustakas, I. Asaki, and B.A. Monemar, eds. (Material Research Society, Pittsburgh, PA, 1997), p. 923.
  48. Vincenzo Fiorentini, Fabio Bernadini, Andrea Bosin, and David Vanderbilt, ``Ab initio shallow acceptor levels in gallium nitride,'' {\sl Proceedings of the 23rd International Conference on the Physics of Semiconductors,} M. Scheffler and R. Zimmermann, editors (World Scientific, Singapore, 1996), p. 2877.
  49. David Vanderbilt, ``Ordering at surfaces from elastic and electrostatic interactions,'' Surface Review and Letters {\bf 4}, 811 (1997).
  50. Alberto Garc\'{\i}a and David Vanderbilt, ``Structural instabilities in perovskites: Ab-initio calculation of the dynamical properties of ferroelectric PbTiO$_3$,'' Cuadernos de Cc. Fisico Qu\'{\i}micas y Matem\'aticas {\bf 4}, 73 (1997).
  51. Alberto Garc\'{\i}a and David Vanderbilt, ``Linear phonon-strain coupling in structural phase transitions: Stability of tetragonal PbTiO$_3$,'' Ferroelectrics {\bf 194}, 29 (1997).
  52. R.W. Nunes, J. Bennetto, and David Vanderbilt, ``Structure, Barriers, and Relaxation Mechanisms of Kinks in the 90$^\circ$ Partial Dislocation in Silicon,'' Phys.\ Rev.\ Lett. {\bf 77}, 1516 (1996).
  53. Alberto Garc\'{\i}a and David Vanderbilt, ``First-principles Study of Stability and Vibrational Properties of Tetragonal PbTiO$_3$,'' Phys.\ Rev.\ B {\bf 54}, 3817 (1996).
  54. Ulrike Diebold, John F. Anderson, Kwok-On Ng, and David Vanderbilt, ``Evidence for the Tunneling Site on Transition Metal Oxides: TiO$_2$,'' Phys.\ Rev.\ Lett.\ {\bf 77}, 1322 (1996).
  55. J. Bennetto and David Vanderbilt, ``Semiconductor Effective Charges from Tight-binding Theory,'' Phys.\ Rev.\ B. (Brief Reports) {\bf 53}, 15417 (1996).
  56. Andrea Bosin, Vincenzo Fiorentini, and David Vanderbilt, ``Hydrogen, acceptors, and hydrogen-acceptor complexes in GaN,'' in {\sl Gallium Nitride and related compounds} (MRS Proceedings Vol. {\bf 395}), R.D. Dupuis, J.A. Edmond, F. Ponce, and S. Nakamura, eds. (Material Research Society, Pittsburgh, PA, 1996), p. 503.
  57. A. Satta, Vincenzo Fiorentini, Andrea Bosin, F. Meloni, and David Vanderbilt, ``Structural and Electronic Properties of AlN, GaN, and InN, and Band-offsets at AlN/GaN (0001) and (10$\bar1$0) Interfaces,'' in {\sl Gallium Nitride and related compounds} (MRS Proceedings Vol. {\bf 395}), R.D. Dupuis, J.A. Edmond, F. Ponce, and S. Nakamura, eds. (Material Research Society, Pittsburgh, PA, 1996), p. 515.
  58. A.~Filippetti, A.~Satta, David Vanderbilt, and W.~Zhong, ``Hardness Conservation as a New Transferability Criterion: Application to Fully Non-local Pseudopotentials,'' Int. Journal of Quantum Chemistry {\bf 61}, 421 (1997).
  59. W. Zhong and David Vanderbilt, ``Effect of Quantum Fluctuations on Structural Phase Transitions in SrTiO$_3$ and BaTiO$_3$,'' Phys.\ Rev.\ B (Brief Reports) {\bf 53}, 5047 (1996).
  60. J.~Padilla, W.~Zhong, and David Vanderbilt, ``First-Principles Investigation of 180$^\circ$ Domain Walls in BaTiO$_3$,'' Phys.\ Rev.\ B {\bf 53}, R5969 (1996).
  61. K.W.~Kwak, David Vanderbilt, and R.D.\ King-Smith, ``First-principles study of phosphorus and nitrogen impurities in ZnSe,'' Phys.\ Rev.\ B {\bf 52}, 11912 (1995).
  62. A.~Filippetti, David Vanderbilt, W.~Zhong, Yong Cai, and G.B.~Bachelet, ``Chemical Hardness, Linear Response, and Pseudopotential Transferability,'' Phys.\ Rev.\ B {\bf 52}, 11793 (1995).
  63. W.~Zhong, David Vanderbilt, and K.M.~Rabe, ``First-principles Theory of Ferroelectric Phase Transitions for Perovskite Compounds: The Case of BaTiO$_3$,'' Phys.\ Rev.\ B {\bf 52}, 6301 (1995).
  64. Kwok-On Ng and David Vanderbilt, ``Stability of periodic domain structures in a two-dimensional dipolar model,'' Phys.\ Rev.\ B {\bf 52}, 2177 (1995).
  65. David Vanderbilt, ``Origins and Consequences of Surface Stress,'' {\sl Quantum Theory of Real Materials,} J.R. Chelikowsky, ed.~(Kluwer Academic, Boston, 1996), pp.\ 251-259.
  66. W.~Zhong and David Vanderbilt, ``Competing Structural Instabilities in Cubic Perov\-skites,'' Phys.\ Rev.\ Lett.\ {\bf 74}, 2587 (1995).
  67. Vincenzo Fiorentini, A.~Satta, David Vanderbilt, S.~Massidda, and F.~Meloni, ``Semicore Effects in Gallium Nitride,'' in {\sl The Physics of Semiconductors}, D.J. Lockwood, editor (World Scientific, Singapore, 1995), p.137.
  68. W.~Zhong, David Vanderbilt, R.D.~King-Smith, and K.~Rabe, ``Coulomb Interaction and Ferroelectric Phase Transitions in Perovskite Compounds,'' Ferroelectrics {\bf 164}, 291 (1995).
  69. R.W.~Nunes and David Vanderbilt, ``Generalization of the Density-matrix Method to a Non-orthogonal Basis,'' Phys.\ Rev. B {\bf 50}, 17611 (1994).
  70. W.~Zhong, David Vanderbilt, and K.M.~Rabe, ``Phase Transitions in BaTiO$_3$ from First Principles,'' Phys.~Rev.~Lett.~{\bf 73}, 1861 (1994).
  71. K.W.~Kwak and David Vanderbilt, ``First-principles Study of the p-type Doping Problem of ZnSe,'' in {\sl Proceedings of the Fifth KSAE Northeast Regional Conference} (Stevens Institute of Technology, Hoboken, NJ, 1994), p. 21.
  72. K.W.~Kwak, David Vanderbilt, and R.D.~King-Smith, ``First-principles Study of Antisite and Interstitial Phosphorus Impurities in ZnSe,'' Phys. Rev. B (Rapid Communications) {\bf 50}, 2711 (1994).
  73. S.~Yang, R.A.~Bartynski, and David Vanderbilt, ``The Unoccupied Electronic Structure of Al(111),'' Phys.~Rev.~B {\bf 50}, 2025 (1994).
  74. R.W.~Nunes and David Vanderbilt, ``Real-space Approach to Calculation of Electric Polarization and Dielectric Constants,'' Phys.~Rev.~Lett.~{\bf 73}, 712 (1994).
  75. X.-P.~Li, David Vanderbilt, and R.D.~King-Smith, ``First Principles Study of Steps on the Si(111):H Surface,'' Phys.~Rev.~B {\bf 50}, 4637 (1994).
  76. Madhavan Ramamoorthy, R.D.~King-Smith, and David Vanderbilt, ``First-Principles Calculations of the Energetics of Stoichiometric TiO$_2$ Surfaces,'' Phys.~Rev.~B {\bf 49}, 16721 (1994).
  77. W.~Zhong, R.D.~King-Smith, and David Vanderbilt, ``Giant LO--TO Splittings in Perovskite Ferroelectrics,'' Phys.~Rev.~Letters {\bf 72}, 3618 (1994).
  78. Feng Liu, Stephen H.~Garofalini, R.D.~King-Smith, and David Vanderbilt, ``A First-Principles Study of Crystalline Silica,'' Phys.~Rev.~B {\bf 49}, 12528 (1994).
  79. Madhavan Ramamoorthy, R.D.~King-Smith, and David Vanderbilt, ``Defects on TiO$_2$ (110) Surfaces,'' Phys.~Rev.~B {\bf 49}, 7709 (1994).
  80. R.D.~King-Smith and David Vanderbilt, ``First-Principles Investigation of Ferroelectricity in Perovskite Compounds,'' Phys.~Rev.~B {\bf 49}, 5828 (1994).
  81. K.W.~Kwak, R.D.~King-Smith, and David Vanderbilt, ``Column-V Acceptors in ZnSe,'' Phys.\ Rev.\ B.\ {\bf 48}, 17827 (1993).
  82. Feng Liu, Stephen H.~Garofalini, R.D.~King-Smith, and David Vanderbilt, ``Structural and Electronic Properties of Sodium Metasilicate,'' Chem.~Phys.~Lett.~{\bf 215}, 401 (1993).
  83. M.Y.~Chou, Siqing Wei, and David Vanderbilt, ``Comment on `Should all Surfaces be Reconstructed?'\thinspace'' Phys.~Rev.~Lett.~{\bf 71}, 461 (1993).
  84. Changyol Lee and David Vanderbilt, ``Proton Transfer in Ice,'' Chemical Physics Letters {\bf 210}, 279 (1993).
  85. David Vanderbilt and R.D.~King-Smith, ``Electric Polarization as a Bulk Quantity and its Relation to Surface Charge,'' Phys.~Rev.~B {\bf 48}, 4442 (1993).
  86. Feng Liu, Stephen H.~Garofalini, R.D.~King-Smith, and David Vanderbilt, ``First-principles Studies on Structural Properties of $\beta$-cristobalite,'' Phys.~Rev.~Lett.~{\bf 70}, 2750 (1993); and ``Liu {\it et al.} Reply,'' Phys.~Rev.~Lett.~{\bf 71}, 3611 (1993).
  87. Kari Laasonen, Alfredo Pasquarello, Changyol Lee, Roberto Car, and David Vanderbilt, ``Car-Parrinello Molecular Dynamics with Vanderbilt's Ultrasoft Pseudopotentials,'' Physical Review B {\bf 47}, 10142 (1993).
  88. X.-P.~Li, R.W.~Nunes, and David Vanderbilt, ``A Density-Matrix Electronic-Structure Method with Linear System-Size Scaling,'' Physical Review B (Brief Reports) {\bf 47}, 10891 (1993).
  89. K.~Laasonen, M.~Parrinello, R.~Car, Changyol Lee, and David Vanderbilt, ``Structures of Small Water Clusters using Gradient-Corrected Density Functional Theory,'' Chem.\ Phys.\ Lett.\ {\bf 207}, 208 (1993).
  90. Changyol Lee, David Vanderbilt, Kari Laasonen, Roberto Car, and Michele Parrinello, ``Ab-initio Studies on the Structural and Dynamical Properties of Ice,'' Phys.~Rev.~B {\bf 47}, 4863 (1993).
  91. R.D.~King-Smith and David Vanderbilt, ``Theory of Polarization of Crystalline Solids,'' Physical Review B (Rapid Communications) {\bf 47}, 1651 (1993).
  92. David Vanderbilt, ``Mesoscopic Ordering from Elastic and Electrostatic Interactions at Surfaces,'' in {\sl Computations for the Nano-Scale,} P.~E.~Bl\"ochl, A.J.~Fisher, and C.~Joachim, eds.~(Kluwer Academic, 1993), p.~1.
  93. X.-P.~Li and David Vanderbilt, ``Calculation of Phonon-Phonon Interactions and Two-Phonon Bound States on the Si(111):H Surface,'' Phys.~Rev.~Lett.~{\bf 69}, 2543 (1992).
  94. K.W.~Kwak, R.D.~King-Smith, and David Vanderbilt, ``Pseudopotential Total-Energy Calculations of Column-V Acceptors in ZnSe,'' Physica B {\bf 185}, 154 (1993).
  95. A.~Pasquarello, K.~Laasonen, R.~Car, C.~Lee, and D.~Vanderbilt, ``{\it Ab Initio} Molecular Dynamics for {\it d}-Electron Systems: Liquid Copper at 1500 K,'' Phys.~Rev.~Lett.~{\bf 69}, 1982 (1992).
  96. R.D.~King-Smith and David Vanderbilt, ``A First-Principles Pseudopotential Investigation of Ferroelectricity in Barium Titanate,'' Ferroelectrics {\bf 136}, 85 (1992).
  97. Shobhana Narasimhan and David Vanderbilt, ``Elastic Stress Domains and the Herringbone Reconstruction on Au(111),'' Phys.~Rev.~Lett.~{\bf 69}, 1564 (1992).
  98. Changyol Lee, David Vanderbilt, Kari Laasonen, Roberto Car, and Michele Parrinello, ``Ab-Initio Studies on High Pressure Phases of Ice,'' Phys.~Rev.~Lett.~{\bf 69}, 462 (1992).
  99. David Vanderbilt, ``Phase Segregation and Work-function Variations on Metal Surfaces: Spontaneous Formation of Periodic Domain Structures,'' Surface Science Letters {\bf 268}, L300 (1992).
  100. Changyol Lee and David Vanderbilt, ``Energetics of Antiphase Boundaries in GaAs,'' Phys. Rev. B {\bf 45}, 11192 (1992).
  101. David Vanderbilt and J. Tersoff, ``Negative-Curvature Fullerene Analog of C$_{60}$,'' Phys. Rev. Lett. {\bf 68}, 511 (1992).
  102. Kari Laasonen, Roberto Car, Changyol Lee, and David Vanderbilt, ``Implementation of Ultra-Soft Pseudopotentials in Ab-initio Molecular Dynamics,'' Phys. Rev. B {\bf 43} (Rapid Communications), 6796 (1991).
  103. David Vanderbilt and L. K. Wickham, ``Elastic Relaxation Energies of Coherent Germanium Islands on Silicon,'' in {\sl 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.
  104. Shobhana Narasimhan and David Vanderbilt, ``Anharmonic Self-Energies of Phonons in Silicon,'' Phys. Rev. B {\bf 43} (Rapid Communications), 4541 (1991).
  105. O. L. Alerhand, A. Nihat Berker, J. D. Joannopoulos, and David Vanderbilt, ``Phase Transitions on Misoriented Si (100) Surfaces,'' in {\sl The Physics of Semiconductors}, E. M. Anastassakis and J. D. Joannopoulos, eds. (World Scientific, Singapore, 1990), p. 2181.
  106. Robert D. Meade and David Vanderbilt, ``Origins and Consequences of Stress on Semiconductor Surfaces,'' in {\sl The Physics of Semiconductors}, E. M. Anastassakis and J. D. Joannopoulos, eds. (World Scientific, Singapore, 1990), p. 123.
  107. Robert D. Meade and David Vanderbilt, ``Microscopic Origins of Stress on Semiconductor Surfaces,'' in {\sl The Structure of Surfaces III}, S. Y. Tong, M. A. Van Hove, K. Takayanagi, and X. Xide, eds. (Springer-Verlag, Berlin, 1991), p. 4.
  108. O. L. Alerhand, A. Nihat Berker, J. D. Joannopoulos, David Vanderbilt, R. J. Hamers, and J. E. Demuth, ``Finite-Temperature Phase Diagram of Vicinal Si (100) Surfaces,'' Phys. Rev. Lett. {\bf 64}, 2406 (1990).
  109. David Vanderbilt, ``Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism,'' Physical Review B {\bf 41} (Rapid Communications), 7892 (1990).
  110. Shobhana Narasimhan and David Vanderbilt, ``Lifetimes and Frequency Shifts of Phonons in Silicon,'' in {\sl Phonons 89}, S. Hunklinger, W. Ludwig, and G. Weiss, eds. (World Scientific, Singapore, 1990), Vol. I, p. 211.
  111. Robert D. Meade and David Vanderbilt, ``Origins of Stress on Elemental and Chemisorbed Semiconductor Surfaces,'' Phys. Rev. Lett. {\bf 63}, 1404 (1989).
  112. P. Bedrossian, Robert D. Meade, K. Mortensen, D. M. Chen, J. A. Golovchenko, and David Vanderbilt, ``Surface Doping and Stabilization of Si (111) with Boron,'' Phys. Rev. Letters {\bf 63}, 1257 (1989).
  113. David Vanderbilt, O. L Alerhand, Robert D. Meade, and J. D. Joannopoulos, ``Elastic Stress Domains on the Si(100) Surface,'' J. Vac. Sci. Technol. B {\bf 7}, 1013 (1989).
  114. Robert D. Meade and David Vanderbilt, ``Adatoms on Si (111) and Ge (111) Surfaces,'' Phys. Rev. B {\bf40}, 3905 (1989).
  115. David Vanderbilt, S. H. Taole, and Shobhana Narasimhan, ``Anharmonic Elastic and Phonon Properties of Si,'' Phys. Rev. B {\bf 40}, 5657 (1989); B {\bf 42}, 11373(E) (1990).
  116. Robert D. Meade and David Vanderbilt, ``First Principles Calculations of Surface Stress,'' in {\sl 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.
  117. O. L. Alerhand, David Vanderbilt, Robert D. Meade, and J. D. Joannopoulos, ``Spontaneous Formation of Stress Domains on Crystal Surfaces,'' Phys. Rev. Lett. {\bf 61}, 1973 (1988); {\bf 62}, 116(E) (1989).
  118. K. C. Pandey, A. Erbil, G. S. Cargill III, R. F. Boehme, and David Vanderbilt, ``Annealing of Heavily Arsenic-Doped Silicon: Electrical Deactivation and a New Defect Complex,'' Phys. Rev. Lett. {\bf 61}, 1282 (1988).
  119. Ramesh Natarajan and David Vanderbilt, ``New Iterative Scheme for the Diagonalization of Large, Real-Symmetric Matrices'', J. Comput. Phys. {\bf 81}, 218 (1989).
  120. David Vanderbilt, ``Absence of Large Compressive Stress on Si (111),'' Phys. Rev. Lett. {\bf 59}, 1456 (1987).
  121. David Vanderbilt, ``Understanding the Si 7x7: Energetics, Topology, and Stress,'' in {\sl 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.
  122. David Vanderbilt, ``Model for the Energetics of Si and Ge (111) Surfaces,'' Phys. Rev. B {\bf 36} (Rapid Communications), 6209 (1987).
  123. K. C. Hass and David Vanderbilt, ``Bond Relaxation in Hg$_{1-x}$Cd$_x$Te and Related Alloys,'' {\sl Proceedings of the U.S. Workshop on the Physics and Chemistry of Mercury Cadmium Telluride}, Journal of Vacuum Science and Technology A {\bf 5}, 3019 (1987).
  124. K. C. Hass and David Vanderbilt, ``Structural Properties of II-VI Crystals and Alloys,'' {\sl Proceedings of the 18$^{\rm th}$ International Conference on the Physics of Semiconductors}, O. Engstrom, ed. (World Scientific, Singapore, 1987), p. 1181.
  125. Mark Rasolt, B. I. Halperin and David Vanderbilt, ``Dissipation Due to a Valley Wave Channel in the Quantum Hall Effect of a Multivally Semiconductor,'' Phys. Rev. Lett. {\bf 57}, 126 (1986).
  126. M. C. Payne, J. D. Joannopoulos, D. C. Allan, M. P. Teter, and David Vanderbilt, ``Molecular Dynamics and ab initio Total Energy Calculations,'' Phys. Rev. Lett. {\bf 56}, 2656 (1986) (Comment).
  127. David Vanderbilt, S. G. Louie and M. L. Cohen, ``Calculation of Anharmonic Phonon Couplings in C, Si, and Ge,'' Phys. Rev. B {\bf 33}, 8740 (1986).
  128. C. T. Chan, David Vanderbilt, Steven G. Louie, and James R. Chelikowsky, ``Theoretical Study of the Cohesive and Structural Properties of Mo and W in BCC, FCC, and HCP Structures,'' Phys. Rev. B {\bf 33}, 7941 (1986).
  129. C. T. Chan, David Vanderbilt and Steven 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 {\bf 33}, 2455 (1986).
  130. David Vanderbilt, ``Optimally Smooth Norm-Conserving Pseudopotentials,'' Phys. Rev. B {\bf 32} (Brief Reports), 8412 (1985).
  131. David Vanderbilt and Steven G. Louie, ``Energy Minimization Calculations for Diamond (111) Surface Reconstructions,'' in {\sl The Structure of Surfaces}, M. A. Van Hove and S. Y. Tong, eds. (Springer Verlag, 1985), p. 29.
  132. James R. Chelikowsky, Steven G. Louie, David Vanderbilt and C. T. Chan, ``Total Energy Method for Solids and Solid Surfaces,'' Int. J. Quant. Chem {\bf 18}, 105 (1984).
  133. David Vanderbilt and Steven G. Louie, ``Total Energies of Diamond (111) Surface Reconstructions by an LCAO Method,'' Phys. Rev. B {\bf 30}, 6118 (1984).
  134. David Vanderbilt, Steven G. Louie and Marvin L. Cohen, ``Calculation of Phonon-Phonon Interactions and the Absence of Two-Phonon Bound States in Diamond,'' Phys. Rev. Lett. {\bf 53}, 1477 (1984).
  135. David Vanderbilt and Steven G. Louie, ``Total Energy Minimization for Diamond (111) Surfaces: Support for an Undimerized Pi-bonded Chain Reconstruction,'' Phys. Rev. B {\bf 29} (Rapid Communications), 7099 (1984).
  136. David Vanderbilt and Steven G. Louie, ``A Monte Carlo Simulated Annealing Approach to Optimization over Continuous Variables,'' J. Comput. Phys. {\bf 56}, 259 (1984).
  137. David Vanderbilt and J. D. Joannopoulos, ``Total Energies of Structural Defects in Se,'' J. Non-Cryst. Solids {\bf 59-60}, 937 (1983).
  138. David Vanderbilt and Steven G. Louie, ``A First Principles LCAO Study of Ideal and Reconstructed Diamond (111) 1x1 and 2x1 Surfaces,'' J. Vac. Sci. Technol. B {\bf 1}, 723 (1983).
  139. David Vanderbilt and J. D. Joannopoulos, ``Total Energies in Se: (III) Defects in the Glass,'' Phys. Rev. B {\bf 27}, 6311 (1983).
  140. David Vanderbilt and J. D. Joannopoulos, ``Total Energies in Se: (II) Vacancy in the Crystal,'' Phys. Rev. B {\bf 27}, 6302 (1983).
  141. David Vanderbilt and J. D. Joannopoulos, ``Total Energies in Se: (I) The Trigonal Crystal,'' Phys. Rev. B {\bf 27}, 6296 (1983).
  142. David Vanderbilt and J. D. Joannopoulos, ``Bonding Coordination Defects in {\it g}-Se: A `Positive U' System,'' Phys. Rev. Lett. {\bf 49}, 823 (1982).
  143. David Vanderbilt and J. D. Joannopoulos, ``Off-Diagonal Occupation Numbers in Local Density Theory,'' Phys. Rev. B {\bf 26}, 3203 (1982).
  144. David Vanderbilt and J. D. Joannopoulos, ``Theory of Defect States in Glassy As$_2$Se$_3$,'' Phys. Rev. B {\bf 23}, 2596 (1981).
  145. David Vanderbilt and E. J. Mele, ``Effects of Disorder on the Electronic Structure of Undoped Polyacetylene,'' Phys. Rev. B {\bf 22}, 3939 (1980).
  146. David Vanderbilt and J. D. Joannopoulos, ``Structural Excitation Energies in Selenium,'' Solid State Commun. {\bf 35}, 535 (1980).
  147. David Vanderbilt and J. D. Joannopoulos, ``Theory of Defects in Glassy Selenium,'' Phys. Rev. B {\bf 22}, 2927 (1980).
  148. David Vanderbilt and J. D. Joannopoulos, ``Bonding Coordination Defects in Selenium,'' in {\sl The Physics of Selenium and Tellurium}, E. Gerlach and P. Grosse, eds. (Springer-Verlag, l979), p. 203.
  149. David Vanderbilt and J. D. Joannopoulos, ``Calculation of Defect States in Amorphous Selenium,'' Phys. Rev. Lett. {\bf 42}, 1012 (1979). 
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