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Title: Exact-exchange-based quasiparticle calculations

Abstract

One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society.

Authors:
 [1];  [2];  [3]
  1. Department of Physics, Ohio State University, Columbus, Ohio 43210 (United States)
  2. Department of Physics, University of Illinois at Urbana-Champaign, Illinois 61801 (United States)
  3. Lehrstuhl fuer Theoretische Chemie, Technische Universitaet Muenchen, D-85748 Garching, (Germany)
Publication Date:
OSTI Identifier:
20217698
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 62; Journal Issue: 11; Other Information: PBD: 15 Sep 2000; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; QUASI PARTICLES; ENERGY GAP; SEMICONDUCTOR MATERIALS; ELECTRONIC STRUCTURE; MANY-BODY PROBLEM; EXCITED STATES; THEORETICAL DATA

Citation Formats

Aulbur, Wilfried G, Staedele, Martin, and Goerling, Andreas. Exact-exchange-based quasiparticle calculations. United States: N. p., 2000. Web. doi:10.1103/PhysRevB.62.7121.
Aulbur, Wilfried G, Staedele, Martin, & Goerling, Andreas. Exact-exchange-based quasiparticle calculations. United States. doi:10.1103/PhysRevB.62.7121.
Aulbur, Wilfried G, Staedele, Martin, and Goerling, Andreas. Fri . "Exact-exchange-based quasiparticle calculations". United States. doi:10.1103/PhysRevB.62.7121.
@article{osti_20217698,
title = {Exact-exchange-based quasiparticle calculations},
author = {Aulbur, Wilfried G and Staedele, Martin and Goerling, Andreas},
abstractNote = {One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society.},
doi = {10.1103/PhysRevB.62.7121},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 11,
volume = 62,
place = {United States},
year = {2000},
month = {9}
}