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

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.

preprint2016arXivOpen access
Md. Afjalur RahmanMd. Zahidur RahamanMd. Atikur Rahman
cond-mat.mtrl-sci
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Imported metadata coverageMissing code, dataset, citation and institution fields are tracked without dominating the paper.Details
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Md. Afjalur RahmanMd. Zahidur RahamanMd. Atikur Rahman

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