First-principle calculations of structural,electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
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| Authors: | F Semari F Dahmane N Baki Y Al-Douri S Akbudak G U?ur ? U?ur A Bouhemadou R Khenata CH Voon |
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| Institution: | 1. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département deTechnologie, Université de Mascara, 29000 Mascara, Algeria;2. Département de SM, Institue des Sciences et des Technologies, Centre Universitaire de Tissemsilt, Tissemsilt 38000, Algeria;3. Laboratoire d’Étude des Matériaux & Instrumentations Optiques, Département Matériaux & Développement Durable, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel Abbès 22000, Algeria;4. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia;5. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Algeria;6. Department of Physics, Faculty of Arts and Sciences, Adiyaman University, 02100 Adiyaman, Turkey;7. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;8. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;9. Institute of Nano Electronic Engineering, University Malaysia Perlis, Kangar, 01000 Perlis, Malaysia |
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| 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. |
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| Keywords: | First-principle calculations Electronic structure Heusler alloy Half-metallic |
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