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Ferromagnetism and the Optical Properties of Mn-Doped CdSe with the Wurtzite Structure

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Abstract

The geometrical structure of CdSe was optimized by using the ultrasoft pseudopotential method of a total energy plane wave based on density functional theory. The band structure, density of states, and optical properties were calculated and discussed in detail. The Mn-doped CdSe is found to be a half-metallic ferromagnet with 100% carrier spin polarization at the Fermi level. At a Mn concentration of 12.5%, the calculated total energy of the spin-polarized state is 614 meV lower than that of the nonspin-polarized state. The net magnetic moment of 5 μ B is found per supercell for 12.5% Mn-doped CdSe. The estimated Curie temperature of 748.6 K for Mn-doped CdSe is above room temperature. The ferromagnetic ground state in Mn-doped CdSe can be explained in terms of the p − d hybridization mechanism. These results suggest that Mn-doped CdSe may present a promising dilute magnetic semiconductor, and may have potential applications in the field of spintronics.

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Acknowledgments

The authors are thankful for the support from the National Natural Science Foundation of China under Grant Nos. 51562021 and 11464027, the National Natural Science Foundation of Gansu Province under Grant Nos. 148RJZA027, the Program for Longyuan Youth Innovation Talents of Gansu Province of China, the Colleges and Universities Scientific Research Program of Gansu Province under Grant Nos. 2015B-040 and 2015B-048, and the Young Scholars Science Foundation of Lanzhou Jiaotong University under Grant No. 2014022.

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Authors and Affiliations

  1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China

    Jun-Hong Tian, Xiao-Wei Sun, Ting Song, Yu-Hua Ouyang & Ting Wang

  2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Jun-Hong Tian & Gang Jiang

  3. The Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Chengdu, 610065, China

    Gang Jiang

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  1. Jun-Hong Tian
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  2. Xiao-Wei Sun
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  4. Yu-Hua Ouyang
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Correspondence to Jun-Hong Tian or Xiao-Wei Sun.

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Tian, JH., Sun, XW., Song, T. et al. Ferromagnetism and the Optical Properties of Mn-Doped CdSe with the Wurtzite Structure. J Supercond Nov Magn 30, 3109–3115 (2017). https://doi.org/10.1007/s10948-017-4109-2

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  • DOI: https://doi.org/10.1007/s10948-017-4109-2

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