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Theoretical Study on the Magnetic Interaction for Manganese Oxides.

Authors :
Onishi, Taku
Takano, Yu
Kitagawa, Yasutaka
Yoshioka, Yasunori
Yamaguchi, Kizashi
Source :
Molecular Crystals & Liquid Crystals Science & Technology, Section A: Molecular Crystals & Liquid Crystals. 2002, Vol. 376 Issue 1, p335-340. 6p.
Publication Year :
2002

Abstract

The unrestricted Hartree-Fock (UHF) and hybrid density functional theory (HDFT) calculations have been carried out for manganese oxides. In order to elucidate magnetic properties of the species, the effective exchange integrals ( J ab ) have been obtained by the total energy difference between the highest and lowest spin states. The natural orbital analysis has also been performed for elucidation of symmetry and occupation numbers of the magnetic orbitals. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
1058725X
Volume :
376
Issue :
1
Database :
Academic Search Index
Journal :
Molecular Crystals & Liquid Crystals Science & Technology, Section A: Molecular Crystals & Liquid Crystals
Publication Type :
Academic Journal
Accession number :
11549560
Full Text :
https://doi.org/10.1080/10587250210749