First principles study of structural, electronic and magnetic properties of magnesium

3rd International Meeting for Researchers in Materials and Plasma Technology; 1st Symposium on Nanoscience and Nanotechnology

物理学;材料科学

Abdel Rahim, G.P.^1 ; Rodríguez, J.A.M.^1 ; Moreno-Armenta, M.G.^2

Universidad Nacional de Colombia, Bogotá, Colombia^1

Universidad Nacional Autónoma de México, México D.F., Mexico^2

关键词: Electronic and magnetic properties;    First principles;    First-principles study;    Pseudopotentials;    Rock salt;    Simple cubic;    Spin density functional theory;    Wurtzites;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/687/1/012043/pdf
DOI  :  10.1088/1742-6596/687/1/012043

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

We investigated the structural, electronic, and magnetic properties of Mg, in the CS (simple cubic), NiAs (Nickel arsenide), FCC (rock-salt), R (Rhombohedral), Diamond and WZ (wurtzite) phases. Calculations were performed using the first-principles pseudo-potential method within the framework of spin-density functional theory (DFT).