强电场对NiO电子结构性质的影响

Influences of high electric field on electronic structure properties of NiO

基于平面波密度泛函理论研究了电场强度为10 V.nm^(-1)下立方结构氧化镍的电子结构性质。结果表明:立方相氧化镍在电场强度10 V.nm^(-1)下呈现导体的能带结构,价带上移到导带,态密度谱图在多个能量取得最值,局域化效应增强,费米能级附近的态密度增大为原系统的2倍多。费米能级上的载流子浓度由4 e/eV增大到15 e/eV,这源于Op、Nis、Nid态对费米面的贡献。强电场下的电子在不同量子状态之间显示了明显的转移,介电函数计算表明强电场下体系在0.32 eV附近具有最大的吸收,吸收峰峰值66.89。强电场明显调控了NiO的电学、光学和场致光吸收性能。

The electronic structure properties of the cubic structure nickel oxide at high electric field intensity of 10 V.nm-1 are investigated based on plane wave density functional theory. Results show that the cubic nickel oxide exhibits conductor energy band Structure at electric field intensity of 10 V.nm-1, the valance bands move up to conduction bands, and state density spectrum curves obtain peak values at several energies. The localization effect increases, and the state density near Fermi level increases to more than two times as much as that of the parent system. The carrier concentration at Fermi level increase from 4 e/eV to 15 e/eV,which is due to the contritution of Op, Nis, Nid state to Fermi surface. Electrons in a highelectric field show an obvious transition between different quantum states, and the dielectric function calcu- lation shows that the system has the maximum absorption with peak value of 66.89 at 0.32 eV under high electric field. The electrical, optical and field induced optical absorption properties of NiO are obviously controlled by high electric field.