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Title: Effect of spin configurations on first-principles-calculated structure and magneto-electric properties of BiFeO{sub 3}

Here we use density functional theory calculations to study the impact of various spin configurations of magnetic ions on structure and properties of BiFeO{sub 3} (BFO). Low-spin and intermediate-spin electronic configurations of Fe in tetragonal BFO impact on the c/a ratio according to the way the t{sub 2g}/e{sub g} orbitals are filled. Such metastable structures could enhance the magnetization in BFO and couple the ferroelectric and magnetic degrees of freedom in novel ways.
Authors:
 [1] ; ;  [2]
  1. Tokyo Institute of Technology, Interdisciplinary Graduate School of Science and Engineering (Japan)
  2. Osaka University, Graduate School of Engineering Science (Japan)
Publication Date:
OSTI Identifier:
22390537
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1627; Journal Issue: 1; Conference: 14. Electroceramics Conference, Bucharest (Romania), 16-20 Jun 2014; Other Information: (c) 2014 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; BARIUM COMPOUNDS; CRYSTAL STRUCTURE; DEGREES OF FREEDOM; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; ELECTRONIC STRUCTURE; FERRITES; FERROELECTRIC MATERIALS; MAGNETIZATION; SPIN