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Studying the occupied and unoccupied electronic structure of LaCoO3 by using DFT+embedded DMFT method with the calculated value of U

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Abstract

In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO3 compound using DFT, DFT+U and DFT+embedded DMFT methods. The value of U used here is evaluated by using constrained DFT method and found to be ~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 U is not an appropriate value for carrying out DFT+U calculations as it has created an insulating gap of ~1.8 eV with limitations in redistribution of DOS which is inconsistent with experimental spectral behavior for the occupied states mainly. However, this value of U is found to be an appropriate one for DFT+embedded DMFT method which creates a gap of ~1.1 eV. The calculated PDOS of Co 3d, La 5d, La 4f and O 2p states are giving a remarkably good explanation for the occupied and unoccupied states of the experimental spectra in the energy range ~–9.0 eV to ~12.0 eV.

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Authors and Affiliations

  1. School of Basic Sciences, Indian Institute of Technology Mandi, Kamand, Himachal Pradesh, 175005, India

    Paromita Dutta

  2. School of Engineering, Indian Institute of Technology Mandi, Kamand, Himachal Pradesh, 175005, India

    Sohan Lal & Sudhir K. Pandey

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  1. Paromita Dutta
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  2. Sohan Lal
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  3. Sudhir K. Pandey
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Dutta, P., Lal, S. & Pandey, S.K. Studying the occupied and unoccupied electronic structure of LaCoO3 by using DFT+embedded DMFT method with the calculated value of U. Eur. Phys. J. B 91, 183 (2018). https://doi.org/10.1140/epjb/e2018-90116-7

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