压力对NiO晶体结构及电子结构影响的理论研究  

Theoretical investigation of effects of pressure on N_iO crystal structure and electronic structure

作　　者：张飞鹏[1,3] 杨欢[2] 张忻[3] 路清梅[3] 张久兴[3] 

机构地区：[1]河南城建学院数理学院,河南平顶山467036 [2]河南城建学院土木工程学院,河南平顶山467036 [3]北京工业大学材料科学与工程学院,新型功能材料教育部重点实验室,北京100124

出　　处：《量子电子学报》2015年第6期751-758,共8页Chinese Journal of Quantum Electronics

基　　金：国家自然科学基金(51201037);北京市自然科学基金(2122020);河南省科技计划(132300410071);“青年骨干教师”项目资助

摘　　要：采用密度泛函理论的方法研究了不同压力条件下立方结构NiO氧化物的晶格结构、稳定性和电子结构。计算结果表明,NiO氧化物的晶格参数逐渐减小,键长变小,对称性保持不变;体系费米能先降低后增加;零压力下其存在着0.46 eV的间接带隙,费米能级附近的状态密度较低,随着外压力的增加,带隙先减小再增大,费米能级附近的态密度先增大再减小。分析结果表明,随着外压力的增加,NiO氧化物价带顶附近的载流子有效质量先增大再减小;导带底的载流子有效质量均较小。外界压力还改变了NiO体系的电子分布情况。The electronic structure, stability as well as the electronic state of NiO oxide at different exoticpressures were investigated by the density functional theory calculations method. The results show thatthe lattice parameters of NiO are decreased and the bond length are decreased along with increasing theexotic pressure. ＇The symmetry of NiO remains unchanged. The Fermi level is decreased and then increasedby increasing the exotic pressure. There is a 0.46 eV indirect band gap of the parent NiO2 the density ofstates near the Fermi level is low. The band gap is firstly decreased and then increased by increasing theexotic pressure, the density of states near Femi level is increased and then decreased by increasing the exoticpressure. The analyzing results indicated that the effective mass of carriers can be enhanced firstly andthen depressed by increasing the exotic pressure, effective mass of carriers above the Fermi level is light atdifferent exotic pressures. The distribution of electrons can be modulated by altering the exotic pressure.

关 键 词：光电子学 NIO 压力效应 电子结构 

分 类 号：O649[理学—物理化学]