The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te)

  • Zhong-Ying Feng
  • Yan Yang
  • Jian-Min Zhang


The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te) have been investigated by the spin-polarized first-principles calculations. The optimized lattice constant increases with the increasing anions radius of S2−, Se2− and Te2−. All the Zn0.75V0.25X systems show the ductile and half-metallic characters. The spin exchange splitting energy \({\Delta _x}(d)\) increases but the absolute value of the exchange splitting energy \({\Delta _x}(pd)\) decreases for Zn0.75V0.25S, Zn0.75V0.25Se and Zn0.75V0.25Te successively, and the pd exchange constant \({N_0}\beta\) is greater than sd exchange constant \({N_0}\alpha\). The static dielectric constants \({\varepsilon _1}(0)\), the maximum value of \({\varepsilon _2}(\omega )\), static refractive indexes \(n(0)\) and the maximum value of \(k(\omega )\) get the biggest values for Zn0.75V0.25Se among Zn0.75V0.25X (X = S, Se or Te). Compared with pure ZnX, the new absorption peaks occur in the energy range of 0–1.4 eV for Zn0.75V0.25X systems. The results provide a certain degree of helpful theoretical guidance for the application of the Zn0.75V0.25X in spintronics devices and optical detectors.



The authors would like to acknowledge the Fundamental Research Funds for the Central Universities (Grant Nos. 2017TS004, 2017TS006 and GK201704005) for providing financial support for this research.


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Authors and Affiliations

  1. 1.College of Physics and Information TechnologyShaanxi Normal UniversityXi’anPeople’s Republic of China
  2. 2.Department of ScienceTaiyuan Institute of TechnologyTaiyuanPeople’s Republic of China
  3. 3.Department of Physics, College of ScienceNorth University of ChinaTaiyuanPeople’s Republic of China

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