【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。更多还原

【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.更多还原