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

Abstract

The optical response functions and band structures of LiCoO${}_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$ (with $G$ for Green's function and $W$ for screened Coulomb interaction) without and with ladder diagrams (QS$G\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QS$GW$ 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.

12 pages, 10 figures

References in corpus (5)

• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• A Density-Based Basis-Set Incompleteness Correction for GW Methods
• QSGW: Quasiparticle Self consistent GW with ladder diagrams in W
• Electron microscopy and spectroscopic study of structural changes, electronic properties and conductivity in annealed Li${}_x$CoO${}_2$

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• Anisotropic linear and non-linear excitonic optical properties of buckled monolayer semiconductors
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
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• Comparison of interband related optical transitions and excitons in ZnGeN${}_2$ and GaN
• Tunable nonlinear excitonic optical response in biased bilayer graphene
• Excitonic instability in transition metal dichalcogenides