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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 Sciences), 2013, (6): 112-119.
Citation: 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 Sciences), 2013, (6): 112-119.

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

  • Received Date: 2013-04-01
  • Rev Recd Date: 2013-07-01
  • Publish Date: 2013-11-25
  • 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 2.54B to 2.85 B; ③ the spinel structure will change from metal to half-metal at the inversion degree region from 0.75 to 1.00.
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