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.
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