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Electronic and structural properties of transition metal mono nitrides

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Title Electronic and structural properties of transition metal mono nitrides
 
Creator Ojha, Poonam
Rakshit, Bipul
Pagare, G
Sanyal, Sankar P
 
Subject ab- initio calculations
Atoms electronic structural calculation
Electronic properties
Structural properties
 
Description 375-377
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.
 
Date 2008-06-30T11:00:38Z
2008-06-30T11:00:38Z
2008-06
 
Type Article
 
Identifier 0019-5596
http://hdl.handle.net/123456789/1620
 
Language en_US
 
Publisher CSIR
 
Source IJPAP Vol.46(6) [June 2008]