Density functional theory calculation of spin-state transition in LaCoO3

T. Ishimoto, Y. Ito, H. Kohno, Michihisa Koyama

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Abstract

We analyzed the dependence of X-ray absorption spectra for Co 2p orbital of LaCoO3 on the Hubbard U and lattice parameters by using the density functional theory (DFT) method. The X-ray absorption spectra and partial density of states (PDOS) are studied with the different U parameters ranging from 2.5 to 7.8. The characteristic peak position of X-ray absorption spectra is also investigated for different structures: i.e., the O atom positions assuming the displacement by thermal vibrations, the lattice expansion and the crystalline lattice distortion. The effect of the above parameters on the X-ray absorption spectra are discussed on the basis of theoretical calculation results.

Original languageEnglish
Pages (from-to)2655-2660
Number of pages6
JournalECS Transactions
Volume57
Issue number1
DOIs
Publication statusPublished - Jan 1 2013

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All Science Journal Classification (ASJC) codes

  • Engineering(all)

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