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Titolo:
Screened-exchange LDA methods for films and superlattices with applications to the Si(100)2X1 surface and InAs/InSb superlattices
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 Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan Toyota CentRes & Dev Labs Inc Nagakute Aichi Japan 4801192 801192, Japan Univ Marburg, Fachbereich Phys, D-35032 Marburg, Germany Univ Marburg Marburg Germany D-35032 eich Phys, D-35032 Marburg, Germany Northwestern Univ, Ctr Mat Res, Evanston, IL 60208 USA Northwestern Univ Evanston IL USA 60208 r Mat Res, Evanston, IL 60208 USA
Titolo Testata:
PHYSICAL REVIEW B
fascicolo: 4, volume: 62, anno: 2000,
pagine: 2552 - 2561
SICI:
0163-1829(20000715)62:4<2552:SLMFFA>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
PARTICLE BAND-STRUCTURE; PLANE-WAVE METHOD; ANGLE-RESOLVED PHOTOEMISSION; SELF-CONSISTENT CALCULATIONS; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-PROPERTIES; DEFORMATION POTENTIALS; SI(001) SURFACES; INFRARED-LASERS; ORDERED ALLOYS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
65
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., "Screened-exchange LDA methods for films and superlattices with applications to the Si(100)2X1 surface and InAs/InSb superlattices", PHYS REV B, 62(4), 2000, pp. 2552-2561

Abstract

We have developed efficient screened-exchange local-density approximation (sX-LDA) methods for films and superlattices (FLM/SL) with which to calculate self-consistent electronic structures for both occupied and unoccupied states. Considering nonuniform charge densities and local-field effects in the z direction for FLM/SL, we have employed nonlocal Thomas-Fermi wave vectors to define the screened-exchange interaction. Three methods, for bulk, superlattice, and film, have been implemented in the full-potential linearized augmented plane wave method. The film sX-LDA method was then applied to the Si(100)2x1 surface. The calculated occupied surface states show very good agreement with experiment. On the other hand, an underestimation of the correction to the unoccupied surface states, by about 0.2 eV, was estimatedin comparison with available GW calculations. The ionization energy of Si was evaluated with the film geometry to be 5.35 eV by virtue of the quasiparticle corrections, showing good agreement with the experimental value of 5.15 +/- 0.08 eV. Rie also present an application of the superlattice sX-LDAmethod to [001] ordered InAs/InSb heterojunctions and superlattices. Band gaps and band offsets under strained conditions were directly calculated bysX-LDA without any experimental data as input. Slightly larger valence-band offsets than the LDA results. by about 0.08 eV, agree with the consequence of the GW calculations, indicating an increase of the potential negativity in the InAs region. This potential change along with the charge redistribution at the interface is found to be crucial to evaluate accurate band gaps of the superlattices.

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Documento generato il 30/11/20 alle ore 09:02:03