Ab Initio Study of Structure, Electronic and Magnetic Properties of YFe5 Phase Compound in the DFT Formalism

Archives of Metallurgy and Materials

T. Noga¹  K. Gruszka¹  M. Nabiałek¹ 

[1] Cz?stochowa University of Technology, Faculty of Production Engineering and Materials Technology, Institute of Physics, 19 Armii Krakowej Av.,42-200 Cz?stochowa, Poland

关键词: Keywords: DFT;    magnetism;    electronic structure;    structural parameters;   

DOI  :  10.1515/amm-2016-0068

学科分类：金属与冶金

来源: Akademia Gorniczo-Hutnicza im. Stanislawa Staszica / University of Mining and Metallurgy

【 摘 要 】

Paper presents results of studies on structural, electronic and magnetic properties of YFe5 compound using density functional theory (DFT) approach. The GGA functional with ultrasoft pseudopotentials were used as implemented in Quantum Espresso software. The structure of YFe5 compound was examined in three different states namely nonmagnetic, antiferromagnetic and ferromagnetic. Also two antiferromagnetic configurations were considered. From the total energy viewpoint the most likely ferromagnetic configuration is favorable. In order to achieve mentioned aims we present projected density of states, electronic band structure and Löwdin population analysis studies results.

【 授权许可】

Unknown