RT Journal Article
T1 Understanding the effects of Cr doping in rutile TiO₂ by DFT calculations and X-ray spectroscopy
A1 Vásquez, G. C.
A1 Maestre Varea, David
A1 Cremades Rodríguez, Ana Isabel
A1 Ramírez Castellanos, Julio
A1 Magnano, Elena
A1 Nappini, Silvia
A1 Karazhanov, Smagul Zh.
AB The effects of Cr on local environment and electronic structure of rutile TiO₂ are studied combining theoretical and experimental approaches. Neutral and negatively charged substitutional Cr impurities Cr_(Ti)(0)* and Cr_(Ti)(-1)*  as well as Cr-oxygen vacancy complex 2Cr_(Ti) + V₀ are studied by the density functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) functional. Experimental results based on X-Ray absorption spectroscopy (XAS) and X-Ray photoelectron spectroscopy (XPS) performed on Cr doped TiO₂ at the Synchrotron facility were compared to the theoretical results. It is shown that the electrons of the oxygen vacancy tend to be localized at the t_(2g) states of the Cr ions in order to reach the stable oxidation state of Cr(3+)*. Effects of Cr on crystal field (CF) and structural distortions in the rutile TiO₂ cell were analyzed by the DFT calculations and XAS spectra revealing that the CF and tetragonal distortions in TiO₂ are very sensitive to the concentration of Cr.
PB Nature Publishing Group
SN 2045-2322
YR 2018
FD 2018-05-07
LK https://hdl.handle.net/20.500.14352/12182
UL https://hdl.handle.net/20.500.14352/12182
LA eng
NO © Te Author(s) 2018.Tis work was supported by MINECO/FEDER (Projects No. MAT 2015-65274-R and MAT2016- 81720-REDC), NILS Project (008-ABELCM-2013), Notur Project No. nn4608k, and HyMatSiRen No. project272806 from the Research Council of Norway.
NO Ministerio de Economía y Competitividad (MINECO)/FEDER
NO NILS Project
NO Notur Project
NO HyMatSiRen from the Research Council of Norway
DS Docta Complutense
RD 5 abr 2025