Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations
Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti<sub>2</sub>CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti<sub>2</sub>Co...
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MDPI AG
2018-11-01
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| Online Access: | https://www.mdpi.com/2076-3417/8/11/2200 |
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| author | Yu Feng Zhou Cui Ming-sheng Wei Bo Wu Sikander Azam |
| author_facet | Yu Feng Zhou Cui Ming-sheng Wei Bo Wu Sikander Azam |
| author_sort | Yu Feng |
| collection | DOAJ |
| description | Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti<sub>2</sub>CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti<sub>2</sub>CoSi lost its SGS property. As Ti<sup>A</sup> atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe<sub>2</sub>TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and Ti<sup>B</sup> (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor. |
| first_indexed | 2024-12-10T09:26:48Z |
| format | Article |
| id | doaj.art-01d39f4e62794df6b4bc88cfdae3555c |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-12-10T09:26:48Z |
| publishDate | 2018-11-01 |
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| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-01d39f4e62794df6b4bc88cfdae3555c2022-12-22T01:54:30ZengMDPI AGApplied Sciences2076-34172018-11-01811220010.3390/app8112200app8112200Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle CalculationsYu Feng0Zhou Cui1Ming-sheng Wei2Bo Wu3Sikander Azam4School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, ChinaSchool of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, ChinaSchool of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, ChinaSchool of Physics and Electronic Science, Zunyi Normal University, Zunyi 563002, ChinaDepartment of Physics, The University of Lahore, Sargodha Campus, Sargodha 40100, PakistanEmploying first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti<sub>2</sub>CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti<sub>2</sub>CoSi lost its SGS property. As Ti<sup>A</sup> atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe<sub>2</sub>TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and Ti<sup>B</sup> (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.https://www.mdpi.com/2076-3417/8/11/2200Heusler alloyelectronic structuremagnetismdoping |
| spellingShingle | Yu Feng Zhou Cui Ming-sheng Wei Bo Wu Sikander Azam Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations Applied Sciences Heusler alloy electronic structure magnetism doping |
| title | Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations |
| title_full | Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations |
| title_fullStr | Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations |
| title_full_unstemmed | Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations |
| title_short | Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti<sub>2</sub>CoSi: First-Principle Calculations |
| title_sort | spin gapless semiconductor nonmagnetic semiconductor transitions in fe doped ti sub 2 sub cosi first principle calculations |
| topic | Heusler alloy electronic structure magnetism doping |
| url | https://www.mdpi.com/2076-3417/8/11/2200 |
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