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The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study by Rahman, Md. Afjalur; Rahaman, Md. Zahidur; Rahman, Md. Atikur is a scholarly article available to read on EtoBox.

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

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.

Author

Rahman, Md. Afjalur; Rahaman, Md. Zahidur; Rahman, Md. Atikur

Published

2015

Language

EN