The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study
By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be m...
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MDPI AG
2018-11-01
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| Online Access: | https://www.mdpi.com/2076-3417/8/12/2370 |
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| author | Liefeng Feng Jiannan Ma Yue Yang Tingting Lin Liying Wang |
| author_facet | Liefeng Feng Jiannan Ma Yue Yang Tingting Lin Liying Wang |
| author_sort | Liefeng Feng |
| collection | DOAJ |
| description | By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment. |
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| id | doaj.art-69ad882ccb5e498da0211f9f018e117b |
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| last_indexed | 2024-12-19T21:54:22Z |
| publishDate | 2018-11-01 |
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| spelling | doaj.art-69ad882ccb5e498da0211f9f018e117b2022-12-21T20:04:18ZengMDPI AGApplied Sciences2076-34172018-11-01812237010.3390/app8122370app8122370The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles StudyLiefeng Feng0Jiannan Ma1Yue Yang2Tingting Lin3Liying Wang4Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, ChinaTianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, ChinaTianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, ChinaInstitute of Materials Science, Technische Universtät Darmstadt, 64287 Darmstadt, GermanyTianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, ChinaBy using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment.https://www.mdpi.com/2076-3417/8/12/2370first-principles methodhalf-metallicityequiatomic quaternary Heusler compounds |
| spellingShingle | Liefeng Feng Jiannan Ma Yue Yang Tingting Lin Liying Wang The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study Applied Sciences first-principles method half-metallicity equiatomic quaternary Heusler compounds |
| title | The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study |
| title_full | The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study |
| title_fullStr | The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study |
| title_full_unstemmed | The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study |
| title_short | The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study |
| title_sort | electronic magnetic half metallic and mechanical properties of the equiatomic quaternary heusler compounds ferhcrsi and fepdcrsi a first principles study |
| topic | first-principles method half-metallicity equiatomic quaternary Heusler compounds |
| url | https://www.mdpi.com/2076-3417/8/12/2370 |
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