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Herrera-Pérez, G.; Jiménez-Mier, J.; Yang, W.-L.; Reyes-Rojas, A.; Fuentes-Cobas, L.E., E-mail: guillermo.herrera@cimav.edu.mx2016
AbstractAbstract
[en] Highlights: • We elucidate the electronic structure through the vanadium L_2_,_3 edge in LaVO_4 by XAS. • The interpretation of XAS spectrum was performed by the multiplet calculation. • Our results suggest that LaVO_4 can be considered in the charge transfer regime. - Abstract: Core-hole spectroscopy such as X-ray absorption spectroscopy (XAS) is useful to determine the electronic structure of strongly correlated and strongly hybridized compounds such as vanadates. Monazite-type LaVO_4 and perovskite-type LaVO_3 are good candidates to elucidate the electronic structure through the vanadium L_2_,_3 edge. LaVO_4 was prepared by sol-gel acrylamide polymerization and solid-state reaction. LaVO_3 was obtained by reduction of LaVO_4 using Zr as gatherer. Monoclinic crystal phase for LaVO_4 and orthorhombic crystal phase for LaVO_3 were confirmed by the Rietveld refinement of X-ray diffraction patterns. XAS comparison between Vanadium L_2_,_3 edge confirms the presence of V"5"+ for the monazite and V"3"+ for the orthorhombic perovskite. Multiplet calculations including crystal field and charge transfer effects (CTM) were performed in order to elucidate the tetragonal (D_4_h symmetry) parameters Dq, Ds and Dt, the charge transfer energy Δ, and d-d Coulomb repulsion energy U parameters. CTM confirms for LaVO_3 the strong V 3d–O 2p hybridization with a significant contribution of covalent character due to the delocalization of 3d electrons. For LaVO_4 this work suggest the reclassification of this band insulator as charge transfer insulator that shows a significant contribution of ionic character.
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S0368-2048(16)30075-5; Available from http://dx.doi.org/10.1016/j.elspec.2016.07.001; Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Journal of Electron Spectroscopy and Related Phenomena; ISSN 0368-2048;
; CODEN JESRAW; v. 211; p. 82-86

Country of publication
ABSORPTION SPECTROSCOPY, ACRYLAMIDE, COMPARATIVE EVALUATIONS, COULOMB FIELD, CRYSTAL FIELD, CRYSTALS, ELECTRONIC STRUCTURE, ELECTRONS, MONAZITES, MONOCLINIC LATTICES, ORTHORHOMBIC LATTICES, PEROVSKITE, POLYMERIZATION, SOL-GEL PROCESS, VANADATES, VANADIUM, VANADIUM IONS, X RADIATION, X-RAY DIFFRACTION, X-RAY SPECTROSCOPY
AMIDES, CHARGED PARTICLES, CHEMICAL REACTIONS, COHERENT SCATTERING, CRYSTAL LATTICES, CRYSTAL STRUCTURE, DIFFRACTION, ELECTRIC FIELDS, ELECTROMAGNETIC RADIATION, ELEMENTARY PARTICLES, ELEMENTS, EVALUATION, FERMIONS, IONIZING RADIATIONS, IONS, LEPTONS, MATERIALS, METALS, MINERALS, ORGANIC COMPOUNDS, ORGANIC NITROGEN COMPOUNDS, OXIDE MINERALS, OXYGEN COMPOUNDS, PEROVSKITES, PHOSPHATE MINERALS, RADIATIONS, RADIOACTIVE MATERIALS, RADIOACTIVE MINERALS, SCATTERING, SPECTROSCOPY, THORIUM MINERALS, THREE-DIMENSIONAL LATTICES, TRANSITION ELEMENT COMPOUNDS, TRANSITION ELEMENTS, VANADIUM COMPOUNDS
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