Exactexchangebased quasiparticle calculations
Abstract
Oneparticle wave functions and energies from KohnSham calculations with the exact local KohnSham 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 LDAbased GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium and widegap 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 12 eV smaller (larger) than experiment for medium (wide) gap materials. (c) 2000 The American Physical Society.
 Authors:

 Department of Physics, Ohio State University, Columbus, Ohio 43210 (United States)
 Department of Physics, University of Illinois at UrbanaChampaign, Illinois 61801 (United States)
 Lehrstuhl fuer Theoretische Chemie, Technische Universitaet Muenchen, D85748 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 10980121
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; QUASI PARTICLES; ENERGY GAP; SEMICONDUCTOR MATERIALS; ELECTRONIC STRUCTURE; MANYBODY PROBLEM; EXCITED STATES; THEORETICAL DATA
Citation Formats
Aulbur, Wilfried G, Staedele, Martin, and Goerling, Andreas. Exactexchangebased quasiparticle calculations. United States: N. p., 2000.
Web. doi:10.1103/PhysRevB.62.7121.
Aulbur, Wilfried G, Staedele, Martin, & Goerling, Andreas. Exactexchangebased quasiparticle calculations. United States. doi:10.1103/PhysRevB.62.7121.
Aulbur, Wilfried G, Staedele, Martin, and Goerling, Andreas. Fri .
"Exactexchangebased quasiparticle calculations". United States. doi:10.1103/PhysRevB.62.7121.
@article{osti_20217698,
title = {Exactexchangebased quasiparticle calculations},
author = {Aulbur, Wilfried G and Staedele, Martin and Goerling, Andreas},
abstractNote = {Oneparticle wave functions and energies from KohnSham calculations with the exact local KohnSham 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 LDAbased GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium and widegap 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 12 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 = {10980121},
number = 11,
volume = 62,
place = {United States},
year = {2000},
month = {9}
}