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arXiv · 1510.02020

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

Md. Afjalur Rahman·Md. Zahidur Rahaman·Md. Atikur Rahman
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Abstract

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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Md. Afjalur Rahman, Md. Zahidur Rahaman, Md. Atikur Rahman. 2015-10-07. The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study. https://doi.org/10.1142/s021797921650199x

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