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Title: Site preference and magnetic properties of Ga/In-substituted strontium hexaferrite: An ab initio study

The first-principles density functional theory has been used to study Ga/In-substituted strontium hexaferrite (SrFe{sub 12}O{sub 19}). Based on the calculation of the substitution energy of Ga and In in SrFe{sub 12}O{sub 19} and the formation probability analysis, we conclude that in SrFe{sub 12−x}Ga{sub x}O{sub 19} the substituted Ga atoms prefer to occupy the 12k, 2a, and 4f{sub 1} sites, while In atoms in SrFe{sub 12−x}In{sub x}O{sub 19} occupy the 12k, 4f{sub 2}, and 4f{sub 1} sites. We used the site occupation probabilities to calculate the magnetic properties of the substituted SrFe{sub 12}O{sub 19}. It was found that as the fraction of Ga atoms in SrFe{sub 12−x}Ga{sub x}O{sub 19} increases, the saturation magnetization (M{sub s}) as well as magnetic anisotropy energy (MAE) decrease, while the anisotropy field (H{sub a}) increases. In the case of SrFe{sub 12−x}In{sub x}O{sub 19}, M{sub s}, MAE, and H{sub a} decrease with an increase of the concentration of In atoms.
Authors:
; ;  [1] ;  [2] ; ;  [3]
  1. Department of Physics and Astronomy, Mississippi State University, Mississippi State, Mississippi 39762, USA and Center for Computational Sciences, Mississippi State University, Mississippi State, Mississippi 39762 (United States)
  2. Center for Computational Sciences, Mississippi State University, Mississippi State, Mississippi 39762 (United States)
  3. Department of Electrical and Computer Engineering and MINT Center, The University of Alabama, Tuscaloosa, Alabama 35487 (United States)
Publication Date:
OSTI Identifier:
22492966
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 20; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABUNDANCE; ANISOTROPY; DENSITY FUNCTIONAL METHOD; FERRITES; GALLIUM; INDIUM; MAGNETIC PROPERTIES; MAGNETIZATION; PROBABILITY; STRONTIUM COMPOUNDS