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Structural and electronic properties of isostructural transition metal nitrides

โœ Scribed by M. Sahnoun; J.C. Parlebas; M. Driz; C. Daul

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
706 KB
Volume
405
Category
Article
ISSN
0921-4526

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โœฆ Synopsis

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 (M 4 N 3 ), and an hexagonal e-M 2 N structure are considered. The trends are discussed and compared with available experimental and other theoretical results.

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