Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations (Articolo in rivista)

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  • Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.84.033201 (literal)
Alternative label
  • Alippi P. Filippone F., Mattioli G., Amore Bonapasta A., Fiorentini V. (2011)
    Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations
    in Physical review. B, Condensed matter and materials physics; APS, American physical society, College Park, MD (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Alippi P. Filippone F., Mattioli G., Amore Bonapasta A., Fiorentini V. (literal)
Pagina inizio
  • 033201 (literal)
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  • 84 (literal)
Rivista
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  • http://dx.doi.org/10.1103/PhysRevB.84.033201 (literal)
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  • 3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
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  • CNR-ISM, Istituto di Struttura della Materia del Consiglio Nazionale delle Ricerche Via Salaria, Km 29.300, I-00016 Monterotondo Scalo, Rome, Italy Dipartimento di Fisica, Università di Cagliari, and CNR-IOM, Istituto Officina dei Materiali del Consiglio Nazionale delle Ricerche, UOS Cagliari, Cittadella Universitaria, Monserrato, I-09042 Cagliari, Italy (literal)
Titolo
  • Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations (literal)
Abstract
  • We analyze the energetics and localization of the charged states of Ga-substituting Fe in wurtzite GaN via hybrid-density-functional calculations and a Bader analysis of charge and magnetization. Fe exhibits an unusual bound-hole q=+1 charge state in addition to q=0, -1 charge states, with thermal levels epsilon(+/0) and epsilon(0/-) at 0.3 and 2.4 eV above the valence band. Electron and hole bound to Fe are localized gap states unsuitable for carrier-mediated magnetic order. The effective valence charges of the charged states compared to the neutral case suggest that Fe approximately follows the charge self-regulation rule. (literal)
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