Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds
The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have hal...
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MDPI AG
2019-03-01
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| Online Access: | http://www.mdpi.com/2076-3417/9/5/883 |
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| author | Wenbin Liu Xiaoming Zhang Hongying Jia Rabah Khenata Xuefang Dai Guodong Liu |
| author_facet | Wenbin Liu Xiaoming Zhang Hongying Jia Rabah Khenata Xuefang Dai Guodong Liu |
| author_sort | Wenbin Liu |
| collection | DOAJ |
| description | The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μB per formula unit and obeys the Slater-Pauling rule, Mt = Zt − 18 (Mt and Zt represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds. |
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| id | doaj.art-e83d5b47a2be4ec7a0ad3826b5744fe6 |
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| language | English |
| last_indexed | 2024-12-11T19:45:43Z |
| publishDate | 2019-03-01 |
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| spelling | doaj.art-e83d5b47a2be4ec7a0ad3826b5744fe62022-12-22T00:52:55ZengMDPI AGApplied Sciences2076-34172019-03-019588310.3390/app9050883app9050883Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler CompoundsWenbin Liu0Xiaoming Zhang1Hongying Jia2Rabah Khenata3Xuefang Dai4Guodong Liu5School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, ChinaSchool of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, ChinaPeter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, and JARA, 52425 Jülich, GermanyLaboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, Mascara 29000, AlgeriaSchool of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, ChinaSchool of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, ChinaThe electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μB per formula unit and obeys the Slater-Pauling rule, Mt = Zt − 18 (Mt and Zt represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds.http://www.mdpi.com/2076-3417/9/5/883half-metallic materialsfirst-principles calculationsquaternary Heusler compound |
| spellingShingle | Wenbin Liu Xiaoming Zhang Hongying Jia Rabah Khenata Xuefang Dai Guodong Liu Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds Applied Sciences half-metallic materials first-principles calculations quaternary Heusler compound |
| title | Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds |
| title_full | Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds |
| title_fullStr | Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds |
| title_full_unstemmed | Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds |
| title_short | Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds |
| title_sort | theoretical investigations on the mechanical magneto electronic properties and half metallic characteristics of zrrhtiz z al ga quaternary heusler compounds |
| topic | half-metallic materials first-principles calculations quaternary Heusler compound |
| url | http://www.mdpi.com/2076-3417/9/5/883 |
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