| Revue: | Brazilian journal of physics |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000159295 |
| ISSN: | 0103-9733 |
| Autores: | Orellana, W1 Chacham, H |
| Instituciones: | 1Universidade Federal de Minas Gerais, Departamento de Física, Belo Horizonte, Minas Gerais. Brasil |
| Año: | 1999 |
| Periodo: | Dic |
| Volumen: | 29 |
| Número: | 4 |
| Paginación: | 801-805 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico |
| Resumen en inglés | We use first-principles calculations to investigate the electronic structure, atomic geometries and formation energies of point vacancies (VB , VN ), antisites (BN , NB ) and interstitials (Bi , Ni ) in cubic boron nitride (c-BN). We find that nitrogen and boron vacancies exhibit the lowest formation energies in nonstoichiometric c-BN for p-type and n-type conditions, respectively, showing intrinsic donor(VB ) and acceptor (VN ) characters. The equilibrium geometries show large outward breathing relaxations for both vacancies and for B N , with slight Jahn-Teller distortions from Td symmetry. For NB we nd an off-center distortion inducing a negative-U behavior in this center. For both interstitial centers we find stable confi- gurations in which an atomic pair occupies a nitrogen site in the lattice, N-N for Ni and N-B for Bi . These systems are stable for the different charge states investigated |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física de materia condensada, Semiconductores, Geometría atómica, Estructura electrónica, Nitruro de boro |
| Keyword: | Physics and astronomy, Condensed matter physics, Semiconductors, Atomic geometry, Electronic structure, Boron nitride |
| Texte intégral: | Texto completo (Ver HTML) |
