THEORY OF X-RAY-ABSORPTION SPECTRA IN PRO2 AND SOME OTHER RARE-EARTH COMPOUNDS

被引:44
作者
OGASAWARA, H [1 ]
KOTANI, A [1 ]
OKADA, K [1 ]
THOLE, BT [1 ]
机构
[1] STATE UNIV GRONINGEN,DEPT CHEM PHYS,9747 AG GRONINGEN,NETHERLANDS
来源
PHYSICAL REVIEW B | 1991年 / 43卷 / 01期
关键词
D O I
10.1103/PhysRevB.43.854
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We analyze rare-earth 3d-core x-ray-absorption spectra (3d XAS) in PrO2, as well as in CeO2, using the impurity Anderson model. It is shown that the interplay between the atomic multiplet coupling and the solid-state hybridization between rare-earth 4f and oxygen 2p states is essential in determining the spectral shape. The calculated spectra are in fair agreement with experimental data which supports the theory that there is a strong mixing between 4f1 and 4f2v in the gound state of PrO2, where v denotes a hole in the oxygen 2p valence band. A theoretical prediction of Pr 4d XAS of PrO2 is also given. Because it contains much structure, experimental determination of this spectrum would be very valuable for the study of mixed-valence compounds.
引用
收藏
页码:854 / 859
页数:6
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