Theoretical Study of the Effect of Ca Doping on the Electronic Properties of LiCoO&lt;sub&gt;2&lt;/sub&gt;

Sun, Zhen; Liu, Weihua; Wan, Qi Xin; Li, Dong Mei; Xiong, Zhi Hua

doi:10.4028/www.scientific.net/amr.415-417.1643

Cited by 3 publications

(2 citation statements)

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“…LiCoO 2 is a wide-band gap semiconductor. As found in previous calculations, 18,36,80,[82][83][84][85] GGA underestimates the band gap from the Valence Band Maximum (VBM) to the Conduction Band Minimum (CBM), i.e. 0.94 eV.…”

Section: Electronic Structuresupporting

confidence: 64%

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

Santana

Kim

Kent

et al. 2014

The Journal of Chemical Physics

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We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO 2 . 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 LiCoO 2 . We find that formation of impurity states results in changes on the valency of Co in LiCoO 2 . 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 LiCoO 2 .

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Section: Electronic Structuresupporting

confidence: 64%

“…LiCoO 2 is a wide-band gap semiconductor. As found in previous calculations, 18,36,80,[82][83][84][85] 80 and 5 eV. 51,55,80,83,89 The electronic structure of Mg-doped LiCoO 2 was studied by calculating the electronic band structure and density of states (DOS) with GGA and GGA+U.…”

Section: Electronic Structurementioning

confidence: 83%