LDA +Usc计算FeO中的相位关系
LDA+Usc calculations of phase relations in FeO
摘要：
采用LDA+ $\textit{U}_\text{sc}$方法计算了五种多型氧化铁在多自旋态组态下的相关系。Hubbard参数$U$与占据矩阵和任意压力下的结构同时自洽地确定。哈伯德参数强烈地依赖于压力、结构和自旋状态。与实验结构数据的比较表明，LDA+ $\textit{U}_\text{sc}$能很好地预测绝缘B1和iB8态的结构、压缩曲线、相关系和相变压力。然而，它需要额外的计算使用Mermin功能，包括电子熵贡献的自由能，以获得一个nB8金属状态和一致的iB8到nB8绝缘体到金属的过渡压力。
英文摘要：
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.
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