Structural and electronic properties of isostructural transition metal nitrides
نویسندگان
چکیده
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 e-M2N structure are considered. The trends are discussed and compared with available experimental and other theoretical results.
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