中国物理B ›› 2018, Vol. 27 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/27/3/033101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

Nisar Ahmed, S Mukhtar, Wei Gao, Syed Zafar Ilyas   

  1. 1 Department of Physics and Applied Mathematics, Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan;
    2 Department of Physics, Allama Iqbal Open University, Islamabad, Pakistan;
    3 Department of Chemical and Materials Engineering, the University of Auckland, Auckland 1142, New Zealand
  • 收稿日期:2017-10-14 修回日期:2017-12-26 出版日期:2018-03-05 发布日期:2018-03-05
  • 通讯作者: S Mukhtar E-mail:surayya.mukhtar@aiou.edu.pk

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

Nisar Ahmed1, S Mukhtar2, Wei Gao3, Syed Zafar Ilyas2   

  1. 1 Department of Physics and Applied Mathematics, Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan;
    2 Department of Physics, Allama Iqbal Open University, Islamabad, Pakistan;
    3 Department of Chemical and Materials Engineering, the University of Auckland, Auckland 1142, New Zealand
  • Received:2017-10-14 Revised:2017-12-26 Online:2018-03-05 Published:2018-03-05
  • Contact: S Mukhtar E-mail:surayya.mukhtar@aiou.edu.pk

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摘要： The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5×106 cm-1) of photons in the ultraviolet region.

关键词: density functional theory, Zn3(VO4)2, electronic structure, optical properties

Abstract: The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5×106 cm-1) of photons in the ultraviolet region.

Key words: density functional theory, Zn3(VO4)2, electronic structure, optical properties

中图分类号:  (Spin-density functionals)

  • 31.15.ej
31.15.ae (Electronic structure and bonding characteristics) 61.50.-f (Structure of bulk crystals) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)