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《Acta Physico-Chimica Sinica》 2009-01
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Electronic Structures of New Half-Metal Material CrFe_2O_4

LIU Jun1,2,* LIU Yu1 CHEN Xi-Ming1 DONG Hui-Ning1 (1Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China; 2College of Physics and Mathematics, Chongqing University, Chongqing 400044, P. R. China)  
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+t21g0↑t23g↓ and those of Fe-ions can be approximately written as Fe2+t23g↑0eg2↑t21g↓. 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.
【Fund】: 重庆市自然科学基金(CSTC2007BB4391 CSTC2007BB2448 CSTC2007BB4385 CSTC2008BB4083);; 重庆市教委科学技术项目(kj060515 kj080518)资助
【CateGory Index】: O641.1
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