Structural and electronic properties of isostructural transition metal nitrides

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.