Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

Han Hsu, Peter Blaha, Renata M. Wentzcovitch, C. Leighton

研究成果: 雜誌貢獻期刊論文同行評審

43 引文 斯高帕斯(Scopus)

摘要

With a series of local-density approximation plus Hubbard U calculations, we have demonstrated that for lanthanum cobaltite (LaCoO3), the electric field gradient at the cobalt nucleus can be used as a fingerprint to identify the spin state of the cobalt ion. Therefore, in principle, the spin state of the cobalt ion can be unambiguously determined from nuclear magnetic resonance spectra. Our calculations also suggest that a crossover from the low-spin to intermediate-spin state in the temperature range of 0-90 K is unlikely, based on the half-metallic band structure associated with isolated IS Co ions, which is incompatible with the measured conductivity.

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文章編號100406
期刊Physical Review B - Condensed Matter and Materials Physics
82
發行號10
DOIs
出版狀態已出版 - 9 9月 2010

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