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Titolo:
Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials
Autore:
Stampfl, C; Van de Walle, CG; Vogel, D; Kruger, P; Pollmann, J;
Indirizzi:
Xerox Corp, Palo Alto Res Ctr, Palo Alto, CA 94304 USA Xerox Corp Palo Alto CA USA 94304 o Alto Res Ctr, Palo Alto, CA 94304 USA Univ Munster, Inst Theoret Phys 2, D-48149 Munster, Germany Univ Munster Munster Germany D-48149 et Phys 2, D-48149 Munster, Germany
Titolo Testata:
PHYSICAL REVIEW B
fascicolo: 12, volume: 61, anno: 2000,
pagine: R7846 - R7849
SICI:
1098-0121(20000315)61:12<R7846:NDAIII>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELECTRONIC-STRUCTURE; FUNCTIONAL THEORY; BAND-GAPS; ENERGIES; GAN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Stampfl, C Xerox Corp, Palo Alto Res Ctr, 3333 Coyote Hill Rd, Palo Alto, CA 94304 USA Xerox Corp 3333 Coyote Hill Rd Palo Alto CA USA 94304 94304 USA
Citazione:
C. Stampfl et al., "Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials", PHYS REV B, 61(12), 2000, pp. R7846-R7849

Abstract

We perform first-principles density-functional calculations to investigatethe electronic and atomic structure and formation energies of native defects and selected impurities (O, Si, and Mg) in InN. For p-type material, thenitrogen vacancy has the lowest formation energy. In n-type material all defect formation energies are high. We discuss the effect of the band-gap underestimate in density functional theory (DFT), and compare the defect electronic structure obtained using DFT (in the local-density approximation LDA) with a recently developed self-interaction and relaxation-corrected (SIRC) pseudopotential treatment. The SIRC calculations affect the positions of some of the defect states in the band gap, but the general conclusions obtained from the standard DFT-LDA calculations remain valid.

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Documento generato il 14/07/20 alle ore 06:18:31