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Titolo:
Comprehensive ab initio study of properties of monovacancies and antisitesin 4H-SiC
Autore:
Torpo, L; Marlo, M; Staab, TEM; Nieminen, RM;
Indirizzi:
Helsinki Univ Technol, Phys Lab, FIN-02015 Helsinki, Finland Helsinki UnivTechnol Helsinki Finland FIN-02015 02015 Helsinki, Finland
Titolo Testata:
JOURNAL OF PHYSICS-CONDENSED MATTER
fascicolo: 28, volume: 13, anno: 2001,
pagine: 6203 - 6231
SICI:
0953-8984(20010716)13:28<6203:CAISOP>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
NEUTRAL SILICON VACANCY; ELECTRON-SPIN-RESONANCE; JAHN-TELLER DISTORTIONS; POSITRON LIFETIME; NATIVE DEFECTS; MOLECULAR-DYNAMICS; FORMATION ENERGIES; CARBIDE; STATE; PSEUDOPOTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
60
Recensione:
Indirizzi per estratti:
Indirizzo: Torpo, L Helsinki Univ Technol, Phys Lab, POB 1100, FIN-02015 Helsinki, Finland Helsinki Univ Technol POB 1100 Helsinki Finland FIN-02015 inland
Citazione:
L. Torpo et al., "Comprehensive ab initio study of properties of monovacancies and antisitesin 4H-SiC", J PHYS-COND, 13(28), 2001, pp. 6203-6231

Abstract

We present results of ab initio calculations for the electronic and atomicstructures of monovacancies and antisite defects in 4H-SiC in all possiblecharge states. The calculations make use of a plane-wave pseudopotential method based on density-functional theory and the local spin-density approximation. Formation energies, ionization levels, and local geometries of the relaxed structures are reported for defects at all possible cubic and hexagonal lattice sites. To correct for the electrostatic interaction between charged supercells, we use a Madelung-type correction for the formation energies, leading to good agreement with experimentally observed ionization levels. Our calculations indicate no negative-U behaviour for carbon vacancies. Hence, the singly positive charge state of the carbon vacancy V-C(+) is stable, as recently found in experiments. The silicon antisite Si-C(+) is found to be stable at low values of electron chemical potential-again in agreement with experiment.

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Documento generato il 30/03/20 alle ore 19:15:24