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

Archives of Metallurgy and Materials - Tập 61 Số 1 - Trang 369-374 - 2016
K. Gruszka1, M. Nabiałek1, T. Noga1
1Częstochowa University of Technology, Faculty of Production Engineering and Materials Technology, Institute of Physics, 19 Armii Krakowej Av.,42-200 Częstochowa, Poland

Tóm tắt

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.

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Thông tin xuất bản

Archives of Metallurgy and Materials

Tập 61 Số 1

369-374

Thông tin tác giả