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arxiv 1510.02020 v3 pith:6HZUF5KQ submitted 2015-10-07 cond-mat.mtrl-sci

The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study

classification cond-mat.mtrl-sci
keywords pressurepropertiesstructuralbeenelasticelectronicmgcuoptical
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under normal pressure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principle density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a good agreement with the experimental and other theoretical results.

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