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Structural, elastic and electronic properties of the hexagonal anti-perovskites SbNBa3 and BiNBa3

โœ Scribed by K. Haddadi; A. Bouhemadou; L. Louail

Book ID
116375646
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
974 KB
Volume
48
Category
Article
ISSN
0927-0256

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Ab initio investigation of the structura
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3
โœ K. Haddadi; A. Bouhemadou; L. Louail ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 555 KB

We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa 3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange-correlation potential. The lattice constant, bulk modulus, elastic con