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.
@article{arxiv.1510.02020,
title = {The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study},
author = {Md. Afjalur Rahman and Md. Zahidur Rahaman and Md. Atikur Rahman},
journal= {arXiv preprint arXiv:1510.02020},
year = {2016}
}