Optical response and band structure of LiCoO2 including electron-hole interaction effects

Radha, Santosh Kumar; Lambrecht, Walter L.; Cunningham, Brian; Grüning, Myrta; Pashov, Dimitar; van Schilfgaarde, Mark

doi:10.1103/physrevb.104.115120

Title: Optical response and band structure of LiCoO₂ including electron-hole interaction effects

Journal Article · Thu Sep 09 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.115120· OSTI ID:1826296

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Case Western Reserve Univ., Cleveland, OH (United States)
Queen's Univ., Belfast, Northern Ireland (United Kingdom)
Queen's Univ., Belfast, Northern Ireland (United Kingdom); European Theoretical Spectroscopy Facility (ETSF), Louvain-la-Neuve (Belgium)
King's College, London (United Kingdom)
King's College, London (United Kingdom); National Renewable Energy Lab. (NREL), Golden, CO (United States)

The optical response functions and band structures of LiCoO₂ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($$QSG\hat{W}$$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); US Air Force Office of Scientific Research (AFOSR); Engineering and Physical Research Council (EPSRC)

Grant/Contract Number:: AC36-08GO28308; FA9550-18-1-0030; EP/M011631/1

OSTI ID:: 1826296

Report Number(s):: NREL/JA-5F00-80986; MainId:79762; UUID:1c972ac7-3ceb-425a-818c-dfb915560cc4; MainAdminID:63183; TRN: US2215881

Journal Information:: Physical Review B, Vol. 104, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Optical response and band structure of LiCoO2 including electron-hole interaction effects

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References (39)

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Title: Optical response and band structure of LiCoO₂ including electron-hole interaction effects