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

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.

14 pages, 6 figures

References in corpus (3)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

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