The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite

Han Hsu, Koichiro Umemoto, Matteo Cococcioni, Renata M. Wentzcovitch

研究成果: 雜誌貢獻期刊論文同行評審

26 引文 斯高帕斯(Scopus)

摘要

Using iron-bearing magnesium silicate perovskite as an example, we show that the Hubbard U correction is not always necessary for calculating the structural and elastic properties of iron-bearing minerals. Instead, it is the choice of DFT functionals (LDA or GGA) that may have greater impact on the quality of the predictive calculation. For iron-bearing minerals, calculations adopting LDA (LDA+U) are generally in better agreement with experimental data than those adopting GGA (GGA+U) after including zero point motion and thermal vibrational effects, as demonstrated by the room-temperature compression curve of (Mg,Fe)SiO3 perovskite. A criterion indicating the necessity of the Hubbard U correction is also discussed. As long as the standard DFT functional produces insulating ground state with correct orbital occupancy, the Hubbard U correction does not affect the computed structural and elastic properties.

原文???core.languages.en_GB???
頁(從 - 到)13-19
頁數7
期刊Physics of the Earth and Planetary Interiors
185
發行號1-2
DOIs
出版狀態已出版 - 3月 2011

指紋

深入研究「The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite」主題。共同形成了獨特的指紋。

引用此