First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

Semari, F. and Dahmane, Fethallah and Baki, N. and Al-Douri, Yarub and Akbudak, Salih and Ugur, Gokay and Ugur, Sule and Bouhemadou, Abdelmadjid and Khenata, Rabah and Voon, Chun Hong (2018) First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys. Chinese Journal of Physics, 56 (2). pp. 567-573. ISSN 0577-9073

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Official URL: https://doi.org/10.1016/j.cjph.2018.01.015

Abstract

First-principles calculations were used to calculate the structural, electronic and half-metallic ferromagnetism of Mn2RuGe1-xSnx (x = 0, 0.25, 0.50, 0.75, 1) Heusler alloys. The Hg2CuTi-type structure is found to be energetic more than Cu2MnAl-type structure for both Mn2RuGe and Mn2RuSn compounds. The calculated lattice constants for Mn2RuGe and Mn2RuSn are 5.91 Å and 6.17 Å, respectively. The electronic band structures and density of states of Mn2RuGe show a half metallic character with total magnetic moments, 2 μB per formula unit that are in good agreement with Slater-Pauling rule with indirect band gap, 0.31 eV along the direction Γ –X. It is observed that the total magnetic moment per cell increases as Sn concentration increases in the Heusler alloys.

Item Type: Article
Uncontrolled Keywords: First-principle calculations; Electronic structure; Heusler alloy; Half-metallic
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Divisions: Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 19 Mar 2019 02:57
Last Modified: 19 Mar 2019 02:57
URI: http://eprints.um.edu.my/id/eprint/20744

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