X-ray spectroscopy and electronic structure of MoO2

被引：17

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

页码：138 / 143

页数：6

共 33 条

[1] The soft X-ray spectroscopy beamline at the LNLS: technical description and commissioning results [J].

Abbate, M ;

Vicentin, FC ;

Compagnon-Cailhol, V ;

Rocha, MC ;

Tolentino, H .

JOURNAL OF SYNCHROTRON RADIATION, 1999, 6 :964-972

[2] Electrical Resistivity in Non-stoichiometric MoO2 [J].

Alves, L. M. S. ;

Benaion, S. S. ;

Romanelli, C. M. ;

dos Santos, C. A. M. ;

da Luz, M. S. ;

de Lima, B. S. ;

Oliveira, F. S. ;

Machado, A. J. S. ;

Guedes, E. B. ;

Abbate, M. ;

Mossanek, R. J. O. .

BRAZILIAN JOURNAL OF PHYSICS, 2015, 45 (02) :234-237

[3] Superconductivity and magnetism in the KxMoO2-δ [J].

Alves, L. M. S. ;

dos Santos, C. A. M. ;

Benaion, S. S. ;

Machado, A. J. S. ;

de Lima, B. S. ;

Neumeier, J. J. ;

Marques, M. D. R. ;

Aguiar, J. Albino ;

Mossanek, R. J. O. ;

Abbate, M. .

JOURNAL OF APPLIED PHYSICS, 2012, 112 (07)

[4] X-RAY AND UV PHOTOELECTRON-SPECTRA OF THE OXIDES NBO2, MOO2 AND RUO2 [J].

BEATHAM, N ;

ORCHARD, AF .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1979, 16 (1-2) :77-86

[5] CRYSTAL-STRUCTURE, MAGNETIC-SUSCEPTIBILITY AND ELECTRICAL-CONDUCTIVITY OF PURE AND NIO-DOPED MOO2 AND WO2 [J].

BENDOR, L ;

SHIMONY, Y .

MATERIALS RESEARCH BULLETIN, 1974, 9 (06) :837-844

[6]

Blaha P., 2001, Calculating Cryst. Prop., V60

[7] EFFECT OF CHARGE-TRANSFER TO THE CONDUCTION-BAND WITHIN A SINGLE-IMPURITY MODEL ON THE NI 2P CORE-LEVEL LINE-SHAPES OF NI COMPOUNDS [J].

BOCQUET, AE ;

MIZOKAWA, T ;

FUJIMORI, A ;

MATOBA, M ;

ANZAI, S .

PHYSICAL REVIEW B, 1995, 52 (19) :13838-13849

[8] A REFINEMENT OF CRYSTAL STRUCTURE OF MOLYBDENUM DIOXIDE [J].

BRANDT, BG ;

SKAPSKI, AC .

ACTA CHEMICA SCANDINAVICA, 1967, 21 (03) :661-&

[9] OPTICAL-PROPERTIES OF CRO2 AND MOO2 FROM 0.1 TO 6 EV [J].

CHASE, LL .

PHYSICAL REVIEW B, 1974, 10 (06) :2226-2231

[10] THEORY OF RESONANT PHOTOEMISSION SPECTRA OF 3D TRANSITION-METAL OXIDES AND HALIDES [J].

DAVIS, LC .

PHYSICAL REVIEW B, 1982, 25 (04) :2912-2915

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