Department of Engineering, University of Cambridge, Cambridge, UK.
J Phys Condens Matter. 2013 Apr 24;25(16):165502. doi: 10.1088/0953-8984/25/16/165502. Epub 2013 Apr 3.
We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA ('screened exchange local density approximation'). Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.
我们使用杂化密度泛函 sX-LDA（“筛选交换局域密度近似”）计算了四个过渡金属氧化物 MnO、FeO、CoO 和 NiO 的能带结构和态密度。过渡金属氧化物是强关联材料的典型例子，这对电子结构方法提出了挑战。我们将我们的结果与可用的实验数据进行了比较，并表明我们的计算通常可以对基本带隙和价带进行准确预测，与之前报道的理论研究吻合良好。对于 MnO，带隙仍然被低估，这表明我们的筛选杂化泛函方法没有捕捉到的额外多体效应。
