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Polarization-based calculation of the dielectric tensor of polar crystals
Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt
We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric pol…
Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics
David Vanderbilt
The theory of the macroscopic field appearing in the Kohn-Sham exchange-correlation potential for dielectric materials, as introduced by Gonze, Ghosez and Godby, is reexamined. It…
Structure and apparent topography of TiO2 (110) surfaces
Kwok-On Ng, David Vanderbilt
We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy…
Spontaneous polarization and piezoelectric constants of III-V nitrides
Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt
The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry phase approach to po…
A period-doubled structure for the 90-degree partial dislocation in silicon
J. Bennetto, R. W. Nunes, David Vanderbilt
We suggest that the commonly-accepted core structure of the 90-degree partial dislocation in Si may not be correct, and propose instead a period-doubled structure. We present LDA,…
Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators
Nicola Marzari, David Vanderbilt, M. C. Payne
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle…