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

Journal Article · Wed Nov 05 00:00:00 EST 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4901663· OSTI ID:22390537

Ricinschi, Dan ^[1]; Kanashima, Takeshi; Okuyama, Masanori ^[2]

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1. Tokyo Institute of Technology, Interdisciplinary Graduate School of Science and Engineering (Japan)
2. Osaka University, Graduate School of Engineering Science (Japan)

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.

• OSTI ID: 22390537
• Journal Information: AIP Conference Proceedings, Vol. 1627, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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