Exact-exchange-based quasiparticle calculations

Aulbur W, Städele M, Görling A (2000)


Publication Type: Journal article, Original article

Publication year: 2000

Journal

Original Authors: Aulbur W.G., Städele M., Görling A.

Publisher: American Physical Society

Book Volume: 62

Pages Range: 7121-7132

Journal Issue: 11

DOI: 10.1103/PhysRevB.62.7121

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.

Authors with CRIS profile

How to cite

APA:

Aulbur, W., Städele, M., & Görling, A. (2000). Exact-exchange-based quasiparticle calculations. Physical Review B, 62(11), 7121-7132. https://doi.org/10.1103/PhysRevB.62.7121

MLA:

Aulbur, W.G., Martin Städele, and Andreas Görling. "Exact-exchange-based quasiparticle calculations." Physical Review B 62.11 (2000): 7121-7132.

BibTeX: Download