• Chinese Journal of Quantum Electronics
  • Vol. 32, Issue 6, 751 (2015)
Feipeng ZHANG1、2、*, Huan YANG3, Xin ZHANG2, Qingmei LU2, and Jiuxing ZHANG2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • 3[in Chinese]
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    DOI: 10.3969/j.issn.1007-5461. 2015.06.017 Cite this Article
    ZHANG Feipeng, YANG Huan, ZHANG Xin, LU Qingmei, ZHANG Jiuxing. Theoretical investigation of effects of pressure onNiO crystal structure and electronic structure[J]. Chinese Journal of Quantum Electronics, 2015, 32(6): 751 Copy Citation Text show less

    Abstract

    The electronic structure,stability as well as the electronic state of NiO oxide at different exotic pressures were investigated by the density functional theory calculations method. The results show that the lattice parameters of NiO are decreased and the bond length are decreased along with increasing the exotic pressure. The symmetry of NiO remains unchanged. The Fermi level is decreased and then increased by increasing the exotic pressure. There is a 0.46 eV indirect band gap of the parent NiO,the density of states near the Fermi level is low. The band gap is firstly decreased and then increased by increasing the exotic pressure,the density of states near Femi level is increased and then decreased by increasing the exotic pressure. The analyzing results indicated that the effective mass of carriers can be enhanced firstly and then depressed by increasing the exotic pressure,effective mass of carriers above the Fermi level is light at different exotic pressures. The distribution of electrons can be modulated by altering the exotic pressure.
    ZHANG Feipeng, YANG Huan, ZHANG Xin, LU Qingmei, ZHANG Jiuxing. Theoretical investigation of effects of pressure onNiO crystal structure and electronic structure[J]. Chinese Journal of Quantum Electronics, 2015, 32(6): 751
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