X-ray spectroscopy and electronic structure of MoO2

被引：16
|
作者：
Stoeberl, V. [1 ]
Abbate, M. [1 ]
Alves, L. M. S. [2 ]
dos Santos, C. A. M. [2 ]
Mossanek, R. J. O. [1 ]
机构：
[1] Univ Fed Parana, Dept Fis, Caixa Postal 19091, BR-81531990 Curitiba, Parana, Brazil
[2] Univ Sao Paulo, Escola Engn Lorena, Dept Engn Mat, BR-12609810 Lorena, SP, Brazil
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2017年 / 691卷
基金：
巴西圣保罗研究基金会;
关键词：
MoO2; Electronic structure; Cluster model; X-ray photoemission; X-ray absorption; Resonant photoemission; TRANSITION-METAL COMPOUNDS; LEVEL LINE-SHAPES; PHOTOEMISSION SPECTRA; OPTICAL-PROPERTIES; MOLYBDENUM OXIDES; CRYSTAL-STRUCTURE; BAND; PHOTOELECTRON; ABSORPTION; DIOXIDES;
D O I：
10.1016/j.jallcom.2016.08.186
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We study the electronic structure of MoO2 using an extended cluster model. The calculations confirm that the compound is in a highly mixed covalent Mott-Hubbard regime. These results are then compared to other calculations and to x-ray absorption and (resonant) photoemission spectroscopies. The good agreement with the experimental spectra indicates a strong covalent character for the Mo 4d-O 2p bond. Finally, we show that, not only local charge fluctuations from the oxygen ions are necessary, but also nonlocal screenings, from the Mo dimer and from coherent (metallic) states, must be included in the description of the electronic structure of MoO2. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：138 / 143
页数：6
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