Orbital and charge ordering (x=0 and 0.5) from the ab initio calculations

V. Anisimov, I. Elfimov, M. Korotin, K. Terakura

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77 Citations (Scopus)

Abstract

The electronic structure of the doped manganites (Formula presented)(Formula presented)(Formula presented) was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d electrons of transition-metal ions. In contrast to the standard local-spin-density approximation, no Jahn-Teller lattice distortions are needed to reproduce the experimentally observed orbital ordering in the undoped (Formula presented). The correct ground state, a charge and orbital ordered antiferromagnetic insulator, was obtained for (Formula presented)(Formula presented)(Formula presented). The results are in a good agreement with the neutron-diffraction data.

Original languageEnglish
Pages (from-to)15494-15499
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number23
DOIs
Publication statusPublished - 1997
Externally publishedYes

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