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Citation: LIU Jun, LIU Yu, CHEN Xi-Ming, DONG Hui-Ning. Electronic Structures of New Half-Metal Material CrFe₂O₄[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 107-112. doi: 10.3866/PKU.WHXB20090119 shu

Electronic Structures of New Half-Metal Material CrFe₂O₄

1.
Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China; College of Physics and Mathematics, Chongqing University, Chongqing 400044, P. R. China

Received Date: 24 July 2008
Available Online: 19 November 2008

Geometric structures of cubic spinel materials (CrxFe1-x)A(CryFe2-y)BO4 were optimized and their magnetic and electric properties were calculated using the first principles. Electronic structures and the micromechanism of half-metallicity of CrFe2O4 were analyzed based on coordinate field theory. From our calculation, it is showed that (CrxFe1-x)A(CryFe2-y)BO4 has half-metallicity only when x=1.0 and y=0.0. CrFe2O4 is a type of ferrimagnetic IIB-type half-metal material and its molecular magnetic moments are about 5.6 μB which is higher than the 4.0 μB of Fe3O4. Electronic structures of Cr-ions can be approximately written as Cr+t12g↑t32g↓ and those of Fe-ions can be approximately written as Fe2+t32g↑e2g↑t12g↓. The micromechanism of the half-metallicity of CrFe2O4 is concerned with the strong covalent interaction in the coordinate compounds ML4 and ML6. Mixed orbits between central ions and their ligand result in separated up-spin sub-bands and the Fermi level lies in the gaps of up-spin sub-bands.
- Spintronics; Half-metal; CrFe2O4; Molecular magnetic moments
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沈阳化工大学材料科学与工程学院沈阳 110142

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Electronic Structures of New Half-Metal Material CrFe2O4

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures of New Half-Metal Material CrFe₂O₄