Atomic geometry and energetics of vacancies and antisites in cubic boron nitride

W. Orellana, H. Chacham

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

33 Citas (Scopus)

Resumen

We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron nitride. We find that VN and VB are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (VN) and acceptor (VB) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for BN, with a slight Jahn-Teller distortion from Td symmetry. For NB in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.

Idioma originalInglés
Páginas (desde-hasta)2984-2986
Número de páginas3
PublicaciónApplied Physics Letters
Volumen74
N.º20
EstadoPublicada - 17 may 1999

Áreas temáticas de ASJC Scopus

  • Física y astronomía (miscelánea)

Huella

Profundice en los temas de investigación de 'Atomic geometry and energetics of vacancies and antisites in cubic boron nitride'. En conjunto forman una huella única.

Citar esto