Faculté des sciences

Structural and electronic properties of isostructural transition metal nitrides

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

In: Physica B: Condensed Matter, 2010, no. 18, p. 3822-3825

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... Plus

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    Summary
    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.