Optical response and band structure of LiCoO2 including electron-hole interaction effects
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); US Air Force Office of Scientific Research (AFOSR); Engineering and Physical Research Council (EPSRC)
- OSTI Identifier:
- 1826296
- Report Number(s):
- NREL/JA-5F00-80986
Journal ID: ISSN 2469-9950; MainId:79762;UUID:1c972ac7-3ceb-425a-818c-dfb915560cc4;MainAdminID:63183; TRN: US2215881
- Grant/Contract Number:
- AC36-08GO28308; FA9550-18-1-0030; EP/M011631/1
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 104; Journal Issue: 11; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Bethe Salpeter Equation; Coulomb interaction; density functional theory (DFT); electron-hole; excitonic; generalized gradient approximation (GGA); Green's function; ladder diagrams; LiCoO2; quasiparticle gap; quasiparticle self-consistent QSGW; electronic structure; excitons; density functional calculations; GW method
Citation Formats
Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, and van Schilfgaarde, Mark. Optical response and band structure of LiCoO2 including electron-hole interaction effects. United States: N. p., 2021.
Web. doi:10.1103/physrevb.104.115120.
Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, & van Schilfgaarde, Mark. Optical response and band structure of LiCoO2 including electron-hole interaction effects. United States. https://doi.org/10.1103/physrevb.104.115120
Radha, Santosh Kumar, Lambrecht, Walter L., Cunningham, Brian, Grüning, Myrta, Pashov, Dimitar, and van Schilfgaarde, Mark. Thu .
"Optical response and band structure of LiCoO2 including electron-hole interaction effects". United States. https://doi.org/10.1103/physrevb.104.115120. https://www.osti.gov/servlets/purl/1826296.
@article{osti_1826296,
title = {Optical response and band structure of LiCoO2 including electron-hole interaction effects},
author = {Radha, Santosh Kumar and Lambrecht, Walter L. and Cunningham, Brian and Grüning, Myrta and Pashov, Dimitar and van Schilfgaarde, Mark},
abstractNote = {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.},
doi = {10.1103/physrevb.104.115120},
journal = {Physical Review B},
number = 11,
volume = 104,
place = {United States},
year = {Thu Sep 09 00:00:00 EDT 2021},
month = {Thu Sep 09 00:00:00 EDT 2021}
}
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