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The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

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arxiv 1602.03152 v3 pith:2NKZPA52 submitted 2016-02-09 cond-mat.mtrl-sci

Md. Lokman Ali , Md. Zahidur Rahaman , Md. Atikur Rahman This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords pressurepropertiesbeencompoundselasticinitioopticalstructural
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The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available theoretical values.

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