| Full text | |
| Author(s): |
Stoeberl, V.
;
Abbate, M.
;
Alves, L. M. S.
;
dos Santos, C. A. M.
;
Mossanek, R. J. O.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | Journal of Alloys and Compounds; v. 691, p. 138-143, JAN 15 2017. |
| Web of Science Citations: | 10 |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 09/54001-2 - Acquisition of cryogen-free equipment for the characterization of magnetic properties by vibrating sample magnetometry |
| Grantee: | Carlos Alberto Moreira dos Santos |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 10/06637-2 - Crystalline structure and physical properties of the anomalous conductor KxMoO2-d |
| Grantee: | Leandro Marcos Salgado Alves |
| Support Opportunities: | Scholarships in Brazil - Doctorate |