期刊
PHYSICAL REVIEW B
卷 75, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.75.165116
关键词
-
资金
- ICREA Funding Source: Custom
Ab initio calculations have been performed to clarify the character of the electronic ground state of the high-temperature phase of CaFeO3 at different external pressures. The analysis of the correlated N-electron wave function of properly embedded FeO6 clusters in terms of optimal atomic orbitals clearly establishes the character of the ground state as being dominated by charge transfer configurations. For all pressures, the number of Fe 3d electrons is around 5 and iron should be considered as a Fe3+ ion. We find an S = 2 to S = 1 transition around 25 GPa in the CaFeO3 crystal.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据