Open AccessElectronic structure ofCuV 2 S 4
Author(s) -
Zhiwei Lü,
Bern Klein,
E.Z. Kurmaev,
V. M. Cherkashenko,
V. R. Galakhov,
S. N. Shamin,
Yu. M. Yarmoshenko,
V.A. Trofimova,
St. Uhlenbrock,
M. Neumann,
T. Furubayashi,
T. Hagino,
Shoichi Nagata
Publication year - 1996
Publication title -
physical review. b, condensed matter
Language(s) - English
Resource type - Journals
eISSN - 1095-3795
pISSN - 0163-1829
DOI - 10.1103/physrevb.53.9626
Subject(s) - valence (chemistry) , x ray photoelectron spectroscopy , physics , spectral line , crystallography , atomic physics , electronic structure , valence band , materials science , condensed matter physics , nuclear magnetic resonance , band gap , chemistry , quantum mechanics
The results of ab initio band-structure calculations and measurements of x-ray-emission valence spectra (XES) (Cu Lα, V Kβ5, V Lα, S Kβ1,3, S L2,3) and X-ray-photoelectron valence-band and core-level spectra (XPS) of CuV2S4 thiospinel are presented. It is found that a peak in valence-conduction bands close to the Fermi level is formed by V 3d states, which provide the metallic properties of CuV2S4. The valence band is formed by Cu 3d, V 3d, V 4p, and S 3p states. Examination of the XES and XPS results and the calculated charge-density maps and densities of states indicates that the valences of both Cu and V are similar to those of their elemental solids. Calculations show a strong electron-phonon coupling in CuV2S4 and the prospect of superconducting behavior has not been confirmed
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