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|Title:||Electronic and structural properties of transition metal mono nitrides|
Sanyal, Sankar P
|Keywords:||ab- initio calculations;Atoms electronic structural calculation;Electronic properties;Structural properties|
|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.|
|Appears in Collections:||IJPAP Vol.46(06) [June 2008]|
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