Theoretical studies of native defects in cubic boron nitride

Journal Article · Fri Aug 01 00:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.56.3556· OSTI ID:538528

Piquini, P; Mota, R ^[1]; Schmidt, T M ^[2]; Fazzio, A ^[3]

---

1. Departamento de Fisica, Universidade Federal de Santa Maria, 97119-900 Santa Maria, Rio Grande do Sul (Brazil)
2. Departamento de Ciencias Fisicas, Universidade Federal de Uberlandia, Caixa Postal 593, 38400-902 Uberlandia, Mines Gerais (Brazil)
3. Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05389-970 Sao Paulo, Sao Paulo (Brazil)

We have studied the electronic and structural properties of native defects in cubic boron nitride (nitrogen vacancy, boron antisite, and oxygen substitutional) using all-electron first-principles total-energy calculations. We find that all defects introduce a deep state above the middle-energy gap. These defects present a C{sub 3v}-local symmetry. In the case of nitrogen vacancy the possibility of the F-center formation is discussed. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 538528
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 7 Vol. 56; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BORON NITRIDES
CRYSTAL DEFECTS
CUBIC LATTICES
ELECTRONIC STRUCTURE
ENERGY GAP
F CENTERS
MICROSTRUCTURE
POINT DEFECTS
SYMMETRY
VACANCIES