Journal of East China Normal University(Natural Sc ›› 2013, Vol. 2013 ›› Issue (6): 112-119.

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

XIAO Tian-liang, DING Hang-Chen, GONG Shi-Jing, DUAN Chun-gang   

  1. Key Laboratory of Polar Materials and Devices, Ministry of Education, East China Normal University, Shanghai 200062, China
  • Received:2013-04-01 Revised:2013-07-01 Online:2013-11-25 Published:2014-01-13

Abstract: Using generalized gradient approximation plus U method, we present electronic and magnetic properties through a systemic theoretical calculation of YxCo1-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 μB to 2.85 μB; 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

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