Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 253, Issue 2, Pages 279-283Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201552380
Keywords
BiFeO; doping; electronic structure; first-principles calculations; magnetic properties
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Funding
- National Natural Science Foundation of China [11074069, 61176116]
- Hunan Provincial Science and Technology Project of China [2012FJ4121]
- Aid program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province
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Based on first-principles spin-polarized density functional theory calculations, the relative stability, electronic structures, and magnetic properties of B-, C-, N-, and F-doped BiFeO3 are investigated. The substitution of B, C, N, and F for O produces a magnetic moment of 3.0, 2.0, 1.0, and 1.0(B) per dopant, respectively. The net magnetic moments are from the broken of the symmetry of the AFM spin ordering network. We find that the BiFeO3 with one O atom substituted by a C atom leads to a ferrimagnetic half-metallic property with a C-type spin alignment. The B- and N-doped BiFeO3 are ferrimagnetic semiconductors, and ordered an A-type and a G-type spin alignment, respectively. As for F-doped case, system becomes metallic in its G-type spin alignment. Our study demonstrates that the nonmagnetic elements doping is an efficient route to tune magnetic and electronic properties in BiFeO3.
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