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Titolo:
Optical properties and electronic structures of semiconductors with screened-exchange LDA
Autore:
Asahi, R; Mannstadt, W; Freeman, AJ;
Indirizzi:
Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA NorthwesternUniv Evanston IL USA 60208 & Astron, Evanston, IL 60208 USA
Titolo Testata:
PHYSICAL REVIEW B-CONDENSED MATTER
fascicolo: 11, volume: 59, anno: 1999,
pagine: 7486 - 7492
SICI:
0163-1829(19990315)59:11<7486:OPAESO>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
LOCAL-DENSITY APPROXIMATION; PLANE-WAVE METHOD; FUNCTIONAL THEORY; LINEAR-RESPONSE; BULK SOLIDS; BAND-GAPS; SILICON; GAAS; GERMANIUM; MODEL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
46
Recensione:
Indirizzi per estratti:
Indirizzo: Asahi, R Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA Northwestern Univ Evanston IL USA 60208 , Evanston, IL 60208 USA
Citazione:
R. Asahi et al., "Optical properties and electronic structures of semiconductors with screened-exchange LDA", PHYS REV B, 59(11), 1999, pp. 7486-7492

Abstract

Results of first-principles calculations of the optical properties and electronic structure, determined by employing the screened-exchange LDA methodto obtain accurate electronic structures as well as self-consistent eigenfunctions, are presented for some cubic semiconductors (Si, Ge, InSb, and GaAs). As implemented in the full-potential linearized augmented-plane-wave method, this approach does not require any adjustable parameters to calculate optical properties. The inadequacy of using the transverse expression of the dielectric function (involving ep matrix elements) is shown numericallyfor the optical spectra and dielectric constants even when the renormalization factor associated with the LDA eigenvalues is included. This is because the nonlocality of the Hamiltonian and the difference of the self-consistent eigenfunctions from the LDA ones are not negligible. In contrast, the optical properties evaluated using the longitudinal expression (with e(iq.r)matrix elements) yield excellent agreement with experiment considering theneglect of lifetime, local-field, and excitonic effects. [S0163-1829(99)01708-7].

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Documento generato il 30/11/20 alle ore 09:47:18