First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys
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....
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
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Elsevier
2018
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| _version_ | 1825721557513666560 |
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| author | Semari, F. Dahmane, Fethallah Baki, N. Al-Douri, Yarub Akbudak, Salih Ugur, Gokay Ugur, Sule Bouhemadou, Abdelmadjid Khenata, Rabah Voon, Chun Hong |
| author_facet | Semari, F. Dahmane, Fethallah Baki, N. Al-Douri, Yarub Akbudak, Salih Ugur, Gokay Ugur, Sule Bouhemadou, Abdelmadjid Khenata, Rabah Voon, Chun Hong |
| author_sort | Semari, F. |
| collection | UM |
| description | 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. |
| first_indexed | 2024-03-06T05:52:10Z |
| format | Article |
| id | um.eprints-20744 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:52:10Z |
| publishDate | 2018 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | um.eprints-207442019-09-13T02:44:10Z http://eprints.um.edu.my/20744/ First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys Semari, F. Dahmane, Fethallah Baki, N. Al-Douri, Yarub Akbudak, Salih Ugur, Gokay Ugur, Sule Bouhemadou, Abdelmadjid Khenata, Rabah Voon, Chun Hong Q Science (General) QC Physics 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. Elsevier 2018 Article PeerReviewed 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, DOI https://doi.org/10.1016/j.cjph.2018.01.015 <https://doi.org/10.1016/j.cjph.2018.01.015>. https://doi.org/10.1016/j.cjph.2018.01.015 doi:10.1016/j.cjph.2018.01.015 |
| spellingShingle | Q Science (General) QC Physics Semari, F. Dahmane, Fethallah Baki, N. Al-Douri, Yarub Akbudak, Salih Ugur, Gokay Ugur, Sule Bouhemadou, Abdelmadjid Khenata, Rabah Voon, Chun Hong First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title | First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title_full | First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title_fullStr | First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title_full_unstemmed | First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title_short | First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys |
| title_sort | first principle calculations of structural electronic and magnetic investigations of mn2ruge1 xsnx quaternary heusler alloys |
| topic | Q Science (General) QC Physics |
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