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 Thu Jul 17 20:47:57 EDT 2008

216. Sinisa Coh and David Vanderbilt, "Structural stability and lattice dynamics of SiO2 cristobalite," submitted to Phys. Rev. B. (cond-mat archive)

215. Massimiliano Stengel, Nicola A. Spaldin, and David Vanderbilt, "Electric displacement as the fundamental variable in electronic-structure calculations," submitted to Nature Physics. (cond-mat archive)

214. Xifan Wu, Massimiliano Stengel, Karin M. Rabe, and David Vanderbilt, "Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences," Phys. Rev. Letters, in press. (cond-mat archive)

213. Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, and David Vanderbilt, "Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian," Physical Review B, in press. (cond-mat archive)

212. Andrei Malashevich and David Vanderbilt, "First-principles study of improper ferroelectricity in TbMnO3," Phys. Rev. Lett., in press. (cond-mat archive)

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

210. Oswaldo Diéguez and David Vanderbilt, "First-principles modeling of strain in perovskite ferroelectric thin films," Phase Transitions, in press. (cond-mat archive)

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

208. T. Thonhauser, Arash A. Mostofi, Nicola Marzari, R. Resta, and David Vanderbilt, "A converse approach to the calculation of NMR shielding tensors," undergoing revision. (cond-mat archive)

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

206. Xinjie Wang, David Vanderbilt, Jonathan R. Yates, and Ivo Souza, "Fermi-surface calculation of the anomalous Hall conductivity," Phys. Rev. B 76, 195109 (2007). (journal link, local copy)

205. Arash A. Mostofi, Young-Su Lee, Ivo Souza, David Vanderbilt, and Nicola Marzari, "Wannier90: A tool for obtaining maximally-localized Wannier functions from energy bands," Comput. Phys. Commun. 178, 685 (2008). (journal link, local preprint)

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

203. Jonathan R. Yates, Xinjie Wang, David Vanderbilt, and Ivo Souza, "Spectral and Fermi surface properties from Wannier interpolation," Phys. Rev. B 75, 195121 (2007). (journal link, local copy)

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

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

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

199. Ho Nyung Lee, Serge M. Nakhmanson, Matthew F. Chisholm, Hans M. Christen, Karin M. Rabe and David Vanderbilt, "Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics," Phys. Rev. Lett. 98, 217602 (2007). (journal link, local copy)

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

197. Eric Roman, Jonathan R. Yates, Marek Veithen, David Vanderbilt, and Ivo Souza, "Ab initio study of the nonlinear optics of III-V semiconductors in the terahertz regime," Phys. Rev. B 74, 245204 (2006). (journal link, local copy)

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

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

194. Davide Ceresoli and David Vanderbilt, "Structural and dielectric properties of amorphous ZrO2 and HfO2, Physical Review B 74, 125108 (2006). (journal link, local copy)

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

192. Xinjie Wang and David Vanderbilt, "First-principles perturbative computation of phonon properties of insulators in finite electric fields," Phys. Rev. B 74, 054303 (2006). (journal link, local copy)

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

190. Gabriel Bester, Alex Zunger, Xifan Wu, and David Vanderbilt, "Importance of second-order piezoelectric effects in zincblende semiconductors," Phys. Rev. Lett. 96, 187602 (2006). (journal link, local copy)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

171. Oswaldo Diéguez, Silvia Tinte, A. Antons, Claudia Bungaro, J.B. Neaton, Karin M. Rabe, and David Vanderbilt, "Ab initio study of the phase diagram of epitaxial BaTiO3," Phys. Rev. B 69, 212101 (2004). (journal link, local copy)

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

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

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

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

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

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

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

163. Jorge Íñiguez, Laurent Bellaiche, and David Vanderbilt, "First-principles study of (BiScO3)1-x(PbTiO3)x piezoelectric alloys," Phys. Rev. B 67, 224107 (2003). (journal link, local copy)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

141. 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 62, 15505 (2000). (journal link, local copy)

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

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

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

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

136. S. Stolbov, H. Fu, R. E. Cohen, L. Bellaiche, and David 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)

135. L. Bellaiche, Alberto García, and David 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)

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

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

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

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

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

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

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

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

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

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

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

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

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

121. Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt, and Michele Parrinello, "Maximally localized Wannier functions for disordered systems: application to amorphous silicon," Solid State Commun. 107, 7 (1998). (journal link)

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

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

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

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

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

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

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

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

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

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

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

109. Kwok-On Ng and David Vanderbilt, "Structure and apparent topography of TiO2 (110) surfaces," Phys. Rev. B 56, 10544 (1997). (journal link, local copy)

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

107. 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. 79, 1337 (1997). (journal link, local copy)

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

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

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

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

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

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

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

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

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

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

96. Ulrike Diebold, John F. Anderson, Kwok-On Ng, and David Vanderbilt, "Evidence for the Tunneling Site on Transition Metal Oxides: TiO2," Phys. Rev. Lett. 77, 1322 (1996). (journal link, local copy)

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

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

93. A. Satta, 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[1-bar]0) Interfaces," in Gallium Nitride and related compounds (MRS Proceedings Vol. 395), R.D. Dupuis, J.A. Edmond, F. Ponce, and S. Nakamura, eds. (Material Research Society, Pittsburgh, PA, 1996), p. 515.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

77. S. Yang, R.A. Bartynski, and David Vanderbilt, "The Unoccupied Electronic Structure of Al(111)," Phys. Rev. B 50, 2025 (1994). (journal link, local copy)

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

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

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

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

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

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

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

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

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

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

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

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

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

63. Kari Laasonen, Alfredo Pasquarello, Changyol Lee, Roberto Car, and David Vanderbilt, "Car-Parrinello Molecular Dynamics with Vanderbilt's Ultrasoft Pseudopotentials," Physical Review B 47, 10142 (1993). (journal link, local copy)

62. 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) 47, 10891 (1993). (journal link, local copy)

61. 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. 207, 208 (1993). (journal link)

60. 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 47, 4863 (1993). (journal link, local copy)

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

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

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

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

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

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

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

52. Changyol Lee, David Vanderbilt, Kari Laasonen, Roberto Car, and Michele Parrinello, "Ab-Initio Studies on High Pressure Phases of Ice," Phys. Rev. Lett. 69, 462 (1992). (journal link, local copy)

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

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

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

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

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

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

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

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

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

42. O. L. Alerhand, A. 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. 64, 2406 (1990). (journal link, local copy)

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

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

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

38. 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. Lett. 63, 1257 (1989). (journal link, local copy)

37. 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 7, 1013 (1989).

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

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

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

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

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

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

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

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

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

27. K. C. Hass and David 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).

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

25. 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. 57, 126 (1986). (journal link, local copy)

24. 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. 56, 2656 (1986) (Comment). (journal link, local copy)

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

22. C. T. Chan, 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 33, 7941 (1986). (journal link, local copy)

21. 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 33, 2455 (1986). (journal link, local copy)

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

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

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

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

16. 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. 53, 1477 (1984). (journal link, local copy)

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

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

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

12. 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 1, 723 (1983).

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

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

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

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

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

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

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

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

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

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

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

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

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

Also please notify me of broken links above.