Journal of Northeastern University ›› 2011, Vol. 32 ›› Issue (12): 1795-1798.DOI: -

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Study on electronic structures of CaMnO3 and LaMnO3

Zhu, Lin (1); Li, Lin (1); Ri, Chung-Ho (1); Wei, Guo-Zhu (1)   

  1. (1) School of Sciences, Northeastern University, Shenyang 110819, China; (2) Department of Physics, Korea University of Science, Pyongyang, Korea, People's Democratic Rep
  • Received:2013-06-19 Revised:2013-06-19 Published:2013-04-04
  • Contact: Li, L.
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Abstract: Density function theory (DFT) method is difficult to treat strongly correlated system, while DFT + U produces U-dependent results. The electronic structures of two typical antiferromagnetic insulators CaMnO3 and LaMnO3 in perovskite manganese oxides were investigated by using the hybrid functional HSE, which combined the DFT exchange-correlation potential and the nonlocal Hartree-Fock exact exchange potential. The relationship among the energy gap nature, the valence states of Mn, the magnetic structure was discussed. The results showed that CaMnO3 is classified as charge-transfer insulator according to ZSA (Zaanen-Sawatzky-Allen) scheme. The energy gap of LaMnO3 shows anisotropic character, in which the Mott-Hubbard character is dominant along c axis and in spin-majority channel within ab plane, while the charge-transfer character is exhibited in spin-minority channel.

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