Spin, charge, and orbital ordering in Mn perovskite oxides studied by model Hartree-Fock calculations

Takashi Mizokawa, A. Fujimori

Research output: Contribution to journalArticle

122 Citations (Scopus)

Abstract

The spin, charge,+ and orbital ordering in A0.5A0.5MnO3 and R0.5A1.5MnO4 (R=rare earth, A=Sr, Ca) has been studied by means of unrestricted Hartree-Fock calculations on the multiband p-d model. Since the superexchange interaction between the Mn3+ and Mn4+ sites depends on which type of eg orbital is occupied at the Mn3+ site, antiferromagnetic states such as A type and CE type favor a specific orbital ordering. It is shown that the Jahn-Teller distortion consistent with the orbital ordering plays an essential role in stabilizing the experimentally observed antiferromagnetic states.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number2
Publication statusPublished - 1997 Jul 1
Externally publishedYes

Fingerprint

Jahn-Teller effect
Perovskite
Oxides
Rare earths
orbitals
oxides
rare earth elements
perovskite
interactions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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N2 - The spin, charge,+ and orbital ordering in A0.5A0.5MnO3 and R0.5A1.5MnO4 (R=rare earth, A=Sr, Ca) has been studied by means of unrestricted Hartree-Fock calculations on the multiband p-d model. Since the superexchange interaction between the Mn3+ and Mn4+ sites depends on which type of eg orbital is occupied at the Mn3+ site, antiferromagnetic states such as A type and CE type favor a specific orbital ordering. It is shown that the Jahn-Teller distortion consistent with the orbital ordering plays an essential role in stabilizing the experimentally observed antiferromagnetic states.

AB - The spin, charge,+ and orbital ordering in A0.5A0.5MnO3 and R0.5A1.5MnO4 (R=rare earth, A=Sr, Ca) has been studied by means of unrestricted Hartree-Fock calculations on the multiband p-d model. Since the superexchange interaction between the Mn3+ and Mn4+ sites depends on which type of eg orbital is occupied at the Mn3+ site, antiferromagnetic states such as A type and CE type favor a specific orbital ordering. It is shown that the Jahn-Teller distortion consistent with the orbital ordering plays an essential role in stabilizing the experimentally observed antiferromagnetic states.

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