Structural and electronic properties of isostructural transition metal nitrides
- Sahnoun, Mohammed Faculté des Sciences et Technologie, Université de Mascara, Algeria
- Parlebas, J. C. IPCMS, UMR 7504 CNRS-ULP, Strasbourg, France
- Driz, Mohamed Applied Materials Laboratory, Université de Sidi Bel Abbes, Algeria
- Daul, Claude Département de Chimie, Université de Fribourg, Switzerland
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09.06.2010
Published in:
- Physica B: Condensed Matter. - 2010, no. 18, p. 3822-3825
Transition metal nitrides
Full-potential linearized augmented plane-wave method
Structural and electronic properties
English
The structural and electronic properties of three isostructural transition metal nitrides VN, NbN and TaN have been calculated using the full-potential linearized augmented plane-wave method within a generalized gradient approximation scheme for the exchange-correlation potential. Perfect NaCl structures as well as lattices containing nitrogen vacancies (M₄N₃), and an hexagonal ε-M₂N structure are considered. The trends are discussed and compared with available experimental and other theoretical results.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 21076
- DOI 10.1016/j.physb.2010.06.009
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301770
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