ELECTRONIC-STRUCTURES OF TI AND V OXIDES - CALCULATION OF VALENCE PHOTOEMISSION AND BREMSSTRAHLUNG ISOCHROMAT SPECTRA

被引：66

作者：

UOZUMI, T ^{[1
]}

OKADA, K ^{[1
]}

KOTANI, A ^{[1
]}

机构：

[1] YAMAGUCHI UNIV, FAC EDUC, YAMAGUCHI 753, JAPAN

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1993年 / 62卷 / 08期

关键词：

ELECTRONIC STRUCTURE; ENERGY GAP; TITANIUM OXIDE; VANADIUM OXIDE; VALENCE BAND PHOTOEMISSION; BREMSSTRAHLUNG ISOCHROMAT SPECTRA;

D O I：

10.1143/JPSJ.62.2595

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have calculated the valence photoemission and bremsstrahlung isochromat spectra for TiO2, Ti2O3 and VO2 by means of an MO6 cluster model (M=Ti, V). The result shows that the first ionization state and the lowest affinity state have considerable O 2p character because of the large hopping matrix element between Ti (V) 3d and O 2p orbitals. In particular, it is shown that the character of the energy pp in VO2 is charge-transfer type rather than Mott-Hubbard type.

引用

页码：2595 / 2599

页数：5

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