Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO

Abstract

Abstract:

The electronic structure, stability as well as the electronic state of the NiO oxide at different exotic pressures have been 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 the NiO remains unchanged. The Fermi level is decreased and then increased by increasing the exotic pressure. There is a 0.46eV 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 have indicated that the effective mass of the carriers can be enhanced firstly and then depressed by increasing the exotic pressure, the effective mass of the carriers above the Fermi level is light at different exotic pressures. The distribution of the electrons can be modulated by altering the exotic pressure.

Key words: NiO, pressure effects, electronic structures

CLC Number:

O649

ZHANG Fei-peng, YANG Huan, Zhang Xin, Lu Qing-mei, Zhang Jiu-xing. Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO[J]. J4, 2015, 32(6): 751-758.

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