Structural and electronic properties of isostructural transition metal nitrides
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M. Sahnouna, 
, 
, J.C. Parlebasb, M. Drizc and C. Dauld
Received 7 February 2010;
revised 3 June 2010;
accepted 3 June 2010.
Available online 9 June 2010.
Abstract
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.
Keywords: Transition metal nitrides; Full-potential linearized augmented plane-wave method; Structural and electronic properties
