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The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available theoretical values.

preprint2016arXivOpen access
Md. Lokman AliMd. Zahidur RahamanMd. Atikur Rahman
cond-mat.mtrl-sci
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Open access3 authors1 topic
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Md. Lokman AliMd. Zahidur RahamanMd. Atikur Rahman

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