First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U

Han Hsu, Koichiro Umemoto, Matteo Cococcioni, Renata Wentzcovitch

研究成果: 雜誌貢獻期刊論文同行評審

102 引文 斯高帕斯(Scopus)

摘要

In this paper, we use the local density approximation+Hubbard U method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully optimized atomic structure at different pressures. With structurally consistent U, the fully optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structures of LaCoO3 is also given.

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文章編號125124
期刊Physical Review B - Condensed Matter and Materials Physics
79
發行號12
DOIs
出版狀態已出版 - 3 3月 2009

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