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Rhombohedral distortion effects on electronic structure of LaCoO3

TitleRhombohedral distortion effects on electronic structure of LaCoO3
Publication TypeJournal Article
Year of Publication2013
AuthorsLee, Y, Harmon, BN
JournalJournal of Applied Physics
Date Published05
Type of ArticleArticle; Proceedings Paper
ISBN Number0021-8979
Accession NumberWOS:000319292800307
Keywordsspin-state, transition

With a first principles method, we have investigated the rhombohedral distortion effects on the electronic structure of LaCoO3. Fixed spin moment calculations show two local minima-a non-magnetic and a similar to 1.3 mu(B) magnetic state. The energy difference between these states is sensitive to the rhombohedral distortion. The Generalized Gradient Approximation (GGA) calculation agrees with experimental results without the need for a U potential. The Local Density Approximation (LDA) calculation gives similar results but it needs slightly stronger distortions to reach the non-magnetic ground state. We show that the opening of a gap at E-F also depends on the rhombohedral distortion. (C) 2013 American Institute of Physics.

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Nanoscale and Ultrafast