Structural and electronic properties of isostructural transition metal nitrides

Sahnoun, Mohammed; Parlebas, J. C.; Driz, Mohamed; Daul, Claude

doi:10.1016/j.physb.2010.06.009

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Journal article

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

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