skip to main content

Title: Investigation of the Fe{sup 3+} centers in perovskite KMgF{sub 3} through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

Analyses of the local crystal and electronic structure in the vicinity of Fe{sup 3+} centers in perovskite KMgF{sub 3} crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a semi-empirical superposition model (SPM) is used for a complete analysis of all Fe{sup 3+} centers in this study for the first time. Some quantitative information has been derived from the DFT calculations on both the electronic structure and the local geometry around Fe{sup 3+} centers. All of the trigonal (K-vacancy case, K-Li substitution case, and normal trigonal Fe{sup 3+} center case), FeF{sub 5}O cluster, and tetragonal (Mg-vacancy and Mg-Li substitution cases) centers have been taken into account based on the previously suggested experimental and theoretical inferences. The collaboration between the experimental data and the results of both DFT and SPM calculations provides us to understand most probable structural model for Fe{sup 3+} centers in KMgF{sub 3}.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Faculty of Engineering and Natural Sciences, Bahcesehir University, Besiktas Campus, 34349 Besiktas/Istanbul (Turkey)
  2. (Turkey)
  3. Department of Physics, Gebze Institute of Technology, 41400 Gebze, Kocaeli (Turkey)
  4. (France)
Publication Date:
OSTI Identifier:
22494721
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EXPERIMENTAL DATA; IRON IONS; MAGNESIUM FLUORIDES; PEROVSKITE; POTASSIUM FLUORIDES; STRUCTURAL MODELS; VACANCIES