Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping
The electronic structure and spin polarization properties of monolayer GaP<sub>3</sub> induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin...
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| Format: | Article |
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MDPI AG
2021-06-01
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| Series: | Micromachines |
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| Online Access: | https://www.mdpi.com/2072-666X/12/7/743 |
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| author | Huihui Wei Jiatian Guo Xiaobo Yuan Junfeng Ren |
| author_facet | Huihui Wei Jiatian Guo Xiaobo Yuan Junfeng Ren |
| author_sort | Huihui Wei |
| collection | DOAJ |
| description | The electronic structure and spin polarization properties of monolayer GaP<sub>3</sub> induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin polarization properties, and the Fe–doped system shows the greatest spin polarization property with the biggest magnetic moment. Based on the analysis from the projected density of states, it was found that the new spin electronic states originated from the p–d orbital couplings between TM atoms and GaP<sub>3</sub> lead to spin polarization. The spin polarization results were verified by calculating the spin density distributions and the charge transfer. It is effective to introduce the spin polarization in monolayer GaP<sub>3</sub> by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics. |
| first_indexed | 2024-03-10T10:04:54Z |
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| id | doaj.art-b407c2a2178b4db7bd78b7fc3c45a439 |
| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-10T10:04:54Z |
| publishDate | 2021-06-01 |
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| series | Micromachines |
| spelling | doaj.art-b407c2a2178b4db7bd78b7fc3c45a4392023-11-22T01:38:47ZengMDPI AGMicromachines2072-666X2021-06-0112774310.3390/mi12070743Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal DopingHuihui Wei0Jiatian Guo1Xiaobo Yuan2Junfeng Ren3School of Physics and Electronics, Shandong Normal University, Jinan 250014, ChinaSchool of Physics and Electronics, Shandong Normal University, Jinan 250014, ChinaSchool of Physics and Electronics, Shandong Normal University, Jinan 250014, ChinaSchool of Physics and Electronics, Shandong Normal University, Jinan 250014, ChinaThe electronic structure and spin polarization properties of monolayer GaP<sub>3</sub> induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin polarization properties, and the Fe–doped system shows the greatest spin polarization property with the biggest magnetic moment. Based on the analysis from the projected density of states, it was found that the new spin electronic states originated from the p–d orbital couplings between TM atoms and GaP<sub>3</sub> lead to spin polarization. The spin polarization results were verified by calculating the spin density distributions and the charge transfer. It is effective to introduce the spin polarization in monolayer GaP<sub>3</sub> by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics.https://www.mdpi.com/2072-666X/12/7/743spin polarizationtransition metal dopingfirst-principles calculations |
| spellingShingle | Huihui Wei Jiatian Guo Xiaobo Yuan Junfeng Ren Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping Micromachines spin polarization transition metal doping first-principles calculations |
| title | Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping |
| title_full | Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping |
| title_fullStr | Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping |
| title_full_unstemmed | Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping |
| title_short | Spin Polarization Properties of Two Dimensional GaP<sub>3</sub> Induced by 3d Transition-Metal Doping |
| title_sort | spin polarization properties of two dimensional gap sub 3 sub induced by 3d transition metal doping |
| topic | spin polarization transition metal doping first-principles calculations |
| url | https://www.mdpi.com/2072-666X/12/7/743 |
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