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

Paromita Dutta (), Sohan Lal and Sudhir K. Pandey
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Paromita Dutta: School of Basic Sciences, Indian Institute of Technology Mandi
Sohan Lal: School of Engineering, Indian Institute of Technology Mandi
Sudhir K. Pandey: School of Engineering, Indian Institute of Technology Mandi

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 8, 1-9

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-90116-7

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