Electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC: A first-principles study
| Autor: | Zhanying Zhang, Long Lin, Jisheng Zhang, Weiyang Yu, Jingtao Huang, Hualong Tao, Linghao Zhu, Pengtao Wang |
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| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Materials science General Computer Science Spintronics Magnetic moment Condensed matter physics Doping General Physics and Astronomy 02 engineering and technology General Chemistry Magnetic semiconductor 021001 nanoscience & nanotechnology 01 natural sciences Condensed Matter::Materials Science Computational Mathematics Ferromagnetism Atomic orbital Mechanics of Materials 0103 physical sciences Antiferromagnetism Condensed Matter::Strongly Correlated Electrons General Materials Science Density functional theory 0210 nano-technology |
| Zdroj: | Computational Materials Science. 155:169-174 |
| ISSN: | 0927-0256 |
| Popis: | Based on density functional theory (DFT) first-principles method, we have investigated the electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC system. Various configurations of Ni sites have been considered to confirm the most stable geometric construction. Comparing with pure 4H-SiC, the magnetic moment of Ni-doped 4H-SiC is increased, which is attributed to the hybridization of Ni:4s and C:2p orbitals. Moreover, we found that it is the 3d orbital of Ni that induces the spin-polarized state in Ni-doped 4H-SiC. In addition, the origin of ferromagnetic coupling between Ni-doped 4H-SiC has been predicted to be the ferromagnetic orders activated by the Ni0:3d-C:2p-Ni2:3d coupling chains. For (Ni,Al) co-doped system, we found that ferromagnetic stability is reduced significantly. For (2Ni, V Si ) co-doped 4H-SiC system, the antiferromagnetic state is more stable than ferromagnetic state with △ E FM of 97.2 meV, and the system changes from ferromagnetism to anti-ferromagnetism. These results provide a new route for the potential applications of dilute magnetic semiconductors in spintronic devices by employing doped 4H-SiC. |
| Databáze: | OpenAIRE |
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