期刊
PHYSICAL REVIEW LETTERS
卷 109, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.216401
关键词
-
资金
- DOE [DE-FG02-04ER46111]
- Spanish Government
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point out, taking several transition metal oxides (La2VCuO6, YNiO3, CaFeO3, AgNiO2, V4O7) as examples, that while dividing the crystal charge into atomic contributions is an ill-posed activity, the 3d occupation of a cation (and more particularly, differences) is readily available in first principles calculations. We discuss these examples, which include distinct charge states and charge-order (or disproportionation) systems, where different charge states of cations have identical 3d orbital occupation. Implications for theoretical modeling of such charge states and charge-ordering mechanisms are discussed.
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