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Title: Electronic excitations of bulk LiCl from many-body perturbation theory

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.
Authors:
;  [1] ;  [2]
  1. Science Faculty, Ningbo University, Fenghua Road 818, 315211 Ningbo (China)
  2. Institut für Festkörpertheorie, Universität Münster, 48149 Münster (Germany)
Publication Date:
OSTI Identifier:
22251276
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 21; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; BETHE-SALPETER EQUATION; DENSITY FUNCTIONAL METHOD; EV RANGE; EXCITATION; GREEN FUNCTION; GROUND STATES; INTERACTIONS; LITHIUM CHLORIDES; MANY-BODY PROBLEM; PERTURBATION THEORY