@article{24533cb0b3274b03a4af25ed52ed8ca8,
title = "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 (QSGŴ) 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. The excitons are found to be strongly localized. A comparison to experimental data is presented.",
author = "Radha, {Santosh Kumar} and Lambrecht, {Walter R.L.} and Brian Cunningham and Myrta Gr{\"u}ning and Dimitar Pashov and {Van Schilfgaarde}, Mark",
note = "Funding Information: The work at CWRU (S.K.R. and W.R.L.L.) was supported by the Air Force Office of Scientific Research under Grant No. FA9550- 18-1-0030. The calculations made use of the High Performance Computing Resource in the Core Facility for Advanced Research Computing at Case Western Reserve University. B.C., M.G., D.P., and M.v.S. are grateful for support from the Engineering and Physical Sciences Research Council (EPSRC), under Grant EP/M011631/1. M.v.S. and D.P. are supported by the National Renewable Energy Laboratory. Publisher Copyright: {\textcopyright} 2021 American Physical Society. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",
year = "2021",
month = sep,
day = "15",
doi = "10.1103/PhysRevB.104.115120",
language = "English",
volume = "104",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "11",
}