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

• Main Authors: Semari, F., Dahmane, Fethallah, Baki, N., Al-Douri, Yarub, Akbudak, Salih, Ugur, Gokay, Ugur, Sule, Bouhemadou, Abdelmadjid, Khenata, Rabah, Voon, Chun Hong
• Format: Article
• Published: Elsevier 2018
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/20744/; https://doi.org/10.1016/j.cjph.2018.01.015
• Institution: Universiti Malaya

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.