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

• Autorzy: Gruszka K. , Nabiałek M. , Noga T

Identyfikatory

DOI

10.1515/amm-2016-0068

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

DFT; magnetism; electronic structure; structural parameters

• Wydawca: Institute of Metallurgy and Materials Science of Polish Academy of Sciences ; Committee of Materials Engineering and Metallurgy of Polish Academy of Sciences
• Czasopismo: Archives of Metallurgy and Materials
• Rocznik: 2016
• Tom: Vol. 61, iss. 1
• Strony: 369--374
• Opis fizyczny: Bibliogr. 18 poz., rys., tab., wykr.

Twórcy

autor

Gruszka K.

• Częstochowa University of Technology, Faculty of Production Engineering and Materials Technology, Institute of Physics, 19 Armii Krakowej Av.,42-200 Częstochowa, Poland

autor

Nabiałek M.

• Częstochowa University of Technology, Faculty of Production Engineering and Materials Technology, Institute of Physics, 19 Armii Krakowej Av.,42-200 Częstochowa, Poland

autor

Noga T

• Częstochowa University of Technology, Faculty of Production Engineering and Materials Technology, Institute of Physics, 19 Armii Krakowej Av.,42-200 Częstochowa, Poland

Bibliografia

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Uwagi

PL

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę