Ab initio investigation of the structura
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K. Haddadi; A. Bouhemadou; L. Louail
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Article
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2010
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Elsevier Science
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English
β 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