Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 105, Issue -, Pages 1-5Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2015.04.015
Keywords
BiFeO3; Ferromagnetism; First-principles calculations; Electronic structure
Categories
Funding
- National Natural Science Foundation of China [11304273, 10764005, 11164034]
- Yunnan Provincial Natural Science Foundation of China [2010DC053]
- Yunnan Provincial Education Department [2014Y139]
- Applied Basic Research Programs for Youths of Yunnan Province [2014FD017]
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First-principles calculations are performed to investigate the ferromagnetism in Mn-doped tetragonal BiFeO3. Different Mn distribution configurations were studied in G-and C-type antiferromagnetic BiFeO3. It was found that Mn atoms prefer to substitute for the neighboring Fe ions and display a robust ferromagnetic coupling. Electronic structure calculations indicated that Mn dopant changed the spin-polarized state of neighboring O atoms, which mediated the ferromagnetism coupling of Mn ions through the hybridization between Mn-3d, Mn-4p and O-2p orbitals. Further investigation indicated O vacancies have large effect on the ground magnetic ordering of Mn-doped BFO. (C) 2015 Elsevier B.V. All rights reserved.
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