Successes and failures of Hubbard-corrected density functional theory. The case of Mg doped LiCoO2

Santana Palacio, Juan A.; Kim, Jeongnim; Kent, Paul R.; Reboredo, Fernando A.

doi:10.1063/1.4899040

Title: Successes and failures of Hubbard-corrected density functional theory. The case of Mg doped LiCoO₂

Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4899040· OSTI ID:1163579

Santana Palacio, Juan A. ^[1]; Kim, Jeongnim ^[1]; Kent, Paul R. ^[1]; Reboredo, Fernando A. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We have evaluated the successes and failures of the Hubbard-corrected density functional theory approach to study Mg doping of LiCoO₂. We computed the effect of the U parameter on the energetic, geometric, and electronic properties of two possible doping mechanisms: (1) substitution of Mg onto a Co (or Li) site with an associated impurity state and (2) formation of impurity-state-free complexes of substitutional Mg and point defects in LiCoO₂. We find that formation of impurity states results in changes on the valency of Co in LiCoO₂. Variation of the Co U shifts the energy of the impurity state, resulting in energetic, geometric, and electronic properties that depend significantly on the specific value of U. In contrast, the properties of the impurity-state-free complexes are insensitive to U. These results identify reasons for the strong dependence on the doping properties on the chosen value of U and for the overall difficulty of achieving agreement with the experimentally known energetic and electronic properties of doped transition metal oxides such as LiCoO₂.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1163579

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

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