ELECTRONIC-STRUCTURE OF COO, LI-DOPED COO, AND LICOO2

被引:583
作者
VANELP, J
WIELAND, JL
ESKES, H
KUIPER, P
SAWATZKY, GA
DEGROOT, FMF
TURNER, TS
机构
[1] CATHOLIC UNIV NIJMEGEN,MAT RES INST,6525 ED NIJMEGEN,NETHERLANDS
[2] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND
来源
PHYSICAL REVIEW B | 1991年 / 44卷 / 12期
关键词
D O I
10.1103/PhysRevB.44.6090
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structure of Li(x)Co(1-x)O (0.01 less-than-or-equal-to x less-than-or-equal-to 0.2), LiCoO2, and Co3O4(1% Li) has been investigated using x-ray photoemission spectroscopy (XPS), bremsstrahlung isochromat spectroscopy (BIS), and x-ray-absorption spectroscopy. The experimental results are compared with model cluster calculations. We find that the CoO band gap is of an intermediate character, between Mott-Hubbard-like and charge-transfer-like. The first ionization state of CoO is therefore of strongly mixed Co 3d and O 2p character. Its local symmetry corresponds to 3T1g, similar to an intermediate-spin Co3+ state. For x less-than-or-equal-to 0.2 the local Co electronic structure is similar to that of CoO. However, LiCoO2 has a strongly reduced Co-O interatomic distance, resulting in a ligand field strong enough to stabilize a Co3+ low-spin ground state. LiCoO2 is an insulator with a gap of 2.7 eV. From a comparison of the XPS and BIS CoO spectra to the cluster calculations, we find values for U (= 5.3 eV), DELTA (= 5.5 eV), and (pd-sigma) (= 1.3 eV).
引用
收藏
页码:6090 / 6103
页数:14
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