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• W3103293742 abstract "In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO$_{3}$ compound using DFT, DFT+$textit{U}$ and DFT+embedded DMFT methods. The value of $textit{U}$ used here is evaluated by using constrained DFT method and found to be $ backsim $ 6.9 eV. It is found that DFT result has limitations with energy positions of PDOS peaks due to its inability of creating a hard gap although the DOS distribution appears to be fine with experimental attributes. The calculated value of $textit{U}$ is not an appropriate value for carrying out DFT+$textit{U}$ calculations as it has created an insulating gap of $ backsim $ 1.8 eV with limitations in redistribution of DOS which is inconsistent with experimental spectral behaviour for the occupied states mainly. However, this value of $textit{U}$ is found to be an appropriate one for DFT+embedded DMFT method which creates a gap of $backsim $ 1.1 eV. The calculated PDOS of Co 3$textit{d}$, La 5$textit{d}$, La 4$textit{f}$ and O 2$textit{p}$ states are giving a remarkably good explanation for the occupied and unoccupied states of the experimental spectra in the energy range $backsim $ -9.0 eV to $backsim $ 12.0 eV." @default.
• W3103293742 created "2020-11-23" @default.
• W3103293742 creator A5030769822 @default.
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• W3103293742 date "2018-08-01" @default.
• W3103293742 modified "2023-09-24" @default.
• W3103293742 title "Studying the occupied and unoccupied electronic structure of LaCoO3 by using DFT+embedded DMFT method with the calculated value of U" @default.
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• W3103293742 doi "https://doi.org/10.1140/epjb/e2018-90116-7" @default.
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