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

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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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Archives of Metallurgy and Materials

The Journal of Institute of Metallurgy and Materials Science and Commitee on Metallurgy of Polish Academy of Sciences

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