论文标题
LDA+USC FEO中相位关系的计算
LDA+Usc calculations of phase relations in FeO
论文作者
论文摘要
使用LDA+$ \ textit {u} _ \ text {sc} $方法，我们提出了一氧化铁的计算阶段关系，涉及多种旋转状态配置中的五种多型。 Hubbard参数$ U $由职业矩阵和任意压力的结构同时确定。哈伯德参数在很大程度上取决于压力，结构和自旋状态。与实验结构数据的比较表明LDA+$ \ textit {u} _ \ text {sc} $可以很好地预测结构，压缩曲线，相位关系和过渡压力，对于绝缘的B1和IB8状态很好。但是，它需要使用Mermin功能进行其他计算，该功能包括对自由能的电子熵贡献，以获得NB8金属状态以及对NB8绝缘体到金属过渡压力的一致IB8。
Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA+$\textit{U}_\text{sc}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating B1 and iB8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an nB8 metallic state and a consistent iB8 to nB8 insulator-to-metal transition pressure.
