Electronic excitations of bulk LiCl from many-body perturbation theory
- Science Faculty, Ningbo University, Fenghua Road 818, 315211 Ningbo (China)
- Institut für Festkörpertheorie, Universität Münster, 48149 Münster (Germany)
We present the quasiparticle band structure and the optical excitation spectrum of bulk LiCl, using many-body perturbation theory. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap is 9.5 eV, which is in good agreement with the experimental result of 9.4 eV. And the calculated optical absorption spectrum, which contains an exciton peak at 8.8 eV and a resonant-exciton peak at 9.8 eV, is also in good agreement with experimental data.
- OSTI ID:
- 22251276
- Journal Information:
- Journal of Chemical Physics, Vol. 139, Issue 21; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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