D
David Vanderbilt
Researcher at Rutgers University
Publications - 451
Citations - 76819
David Vanderbilt is an academic researcher from Rutgers University. The author has contributed to research in topics: Wannier function & Ferroelectricity. The author has an hindex of 104, co-authored 426 publications receiving 67024 citations. Previous affiliations of David Vanderbilt include Rowland Institute for Science & University of Geneva.
Papers
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Half-Heusler Semiconductors as Piezoelectrics
TL;DR: In this article, the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials was demonstrated using a first-principles rational design approach.
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Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces
TL;DR: In this paper, the surface relaxation energies of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO2-terminated and S TiO3 were investigated for a tetragonal ferroelectric distortion parallel to the surface.
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Tunability of the dielectric response of epitaxially strained SrTi O 3 from first principles
TL;DR: In this article, the effect of in-plane strain on the nonlinear dielectric properties of ultrathin epitaxial thin films is calculated using density-functional theory within the local density approximation.
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Molecular dynamics and ab initio total energy calculations
TL;DR: A number of modifications are described that can significantly increase the speed of the computation of the molecular-dynamics approach to total-energy calculations.
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Generalization of the density-matrix method to a nonorthogonal basis.
Ricardo Nunes,David Vanderbilt +1 more
TL;DR: A generalization of the Li, Nunes, and Vanderbilt density-matrix method to the case of a nonorthogonal set of basis functions, showing the generalized energy functional to be variational with respect to the elements of the density matrix.