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First-principles Wannier functions of silicon and gallium arsenide

Fernandez P
•
Baldereschi A
•
Mauri F.
•
Dal Corso, Andrea
1997
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER
Abstract
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density-functional theory. We minimize the total-energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequency of the zone-center TO phonon of the two semiconductors with the accuracy required in ab initio calculations. Furthermore, the centers of the Wannier functions are used to compute the macroscopic polarization of Si and GaAs in zero electric field. The effective charges of GaAs, obtained by finite differentiation of the polarization, agree with the results of linear-response theory.
DOI
10.1103/PhysRevB.55.R1909
WOS
WOS:A1997WF12400001
Archivio
http://hdl.handle.net/20.500.11767/13429
http://link.aps.org/doi/10.1103/PhysRevB.55.R1909
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0542423319
Diritti
closed access
Web of Science© citazioni
17
Data di acquisizione
Mar 27, 2024
Visualizzazioni
2
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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