First-Principles Study on Electronic Structure and Magnetic Interactions in Ni-doped CdS |
| Yanrui Guo, Huiyu Yan, Qinggong Song, Wei Kong, Fang Yang
College of Science, Civil Aviation University of China, Tianjin 300300, China |
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| By using the first-principles calculation method, the electronic structure and magnetic interactions of Ni-doped wurtzite CdS have been investigated. The results reveal that the ground state of the system is a spin polarized state. The magnetic moment of Ni-doped CdS is 2.0 μB per cell, which mainly comes from Ni and its neighbor S atoms. Various configurations of Ni-doped CdS show half-metallic characters with a 100% spin polarization. Ni-doped wurtzite CdS presents a long-range ferromagnetic coupling. These results indicate that Ni-doped wurtzite CdS is a promising spin electronic material. |
DOI:10.12693/APhysPolA.140.3 topics: first principles, Ni-doped wurtzite CdS, electronic structure, ferromagnetic coupling |