Emul, Y., Erbahar, D. & Acikgoz, M. (2014) Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations. Chem. Phys. 444 52–60.
Added by: Laurent Cournède (2016-03-10 21:01:54)
|Type de référence: Article
Numéro d'identification (ISBN etc.): 0301-0104
Clé BibTeX: Emul2014
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Mots-clés: Ab-initio calculation, approximation, Cr3+, dft, distortions, electron-paramagnetic-resonance, energy, epr, fe3+ ions, field splitting parameters, KMgF3, pseudopotentials, single-crystals, spm, superposition model analysis
Créateurs: Acikgoz, Emul, Erbahar
Collection: Chem. Phys.
Consultations : 7/394
Indice de consultation : 2%
Indice de popularité : 0.5%
The local structure around Cr3+ centers in perovskite KMgF3 crystal have been investigated through the applications of both an ab-initio, density functional theory (DFT), and a semi empirical, superposition model (SPM), analyses. A supercell approach is used for DFT calculations. All the tetragonal (Cr3+-V-Mg and Cr3+-Li+), trigonal (Cr3+-V-K), and CrF5O cluster centers have been considered with various structural models based on the previously suggested experimental inferences. The significant structural changes around the Cr3+ centers induced by Mg2+ or K+ vacancies and the Li substitution at those vacancy sites have been determined and discussed by means of charge distribution. This study provides insight on both the roles of Mg2+ and K+ vacancies and Li+ ion in the local structural properties around Cr3+ centers in KMgF3. (c) 2014 Elsevier B.V. All rights reserved.
Added by: Laurent Cournède