Mg(Zn, Mn)-doped Cobalt ferrites: a first-principles study

Abstract

Abstract: Using generalized gradient approximation plus U method, we present electronic and magnetic properties through a systemic theoretical calculation of Y_xCo_1-xFe₂O₄(Y=Mg, Zn, Mn，x=0.00, 0.25, 0.50, 0.75, 1.00). Our main results show that: ① the octahedral Co²⁺_B ions may show high/low spin states under different doping concentration x; ② magnetic moments of high spin state for Co²⁺_B can be changed by different doping degrees, it ranges from 2.54 μ_Bto 2.85 μ_B; ③ the spinel structure will change from metal to half-metal at the inversion degree region from 0.75 to 1.00.

Key words: cobalt ferrite, inversion degree, spin state

CLC Number:

O482.5

XIAO Tian-liang, DING Hang-Chen, GONG Shi-Jing, DUAN Chun-gang. Mg(Zn, Mn)-doped Cobalt ferrites: a first-principles study[J]. Journal of East China Normal University(Natural Sc, 2013, 2013(6): 112-119.

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