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Title: Electronic and structural properties of transition metal mono nitrides
Authors: Ojha, Poonam
Rakshit, Bipul
Pagare, G
Sanyal, Sankar P
Keywords: ab- initio calculations;Atoms electronic structural calculation;Electronic properties;Structural properties
Issue Date: Jun-2008
Publisher: CSIR
Abstract: The electronic and elastic properties of rock-salt structured nitrides, namely TiN and VN have been studied using ab-initio pseudopotential scheme and local density approximation. Both the compounds show metallic behaviour, with a large gap between occupied and unoccupied states. The mechanical and the elastic properties show excellent agreement with experimental results and well compared with other theoretical results because of the inclusion of partial core correction in the present calculation.
Page(s): 375-377
ISSN: 0019-5596
Appears in Collections:IJPAP Vol.46(06) [June 2008]

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