Implementation of an approximate self-energy correction scheme in the orthogonalized linear combination of atomic orbitals method of band-structure calculations

Journal Article · Fri Apr 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.10958· OSTI ID:5070621

Gu, Z; Ching, W Y ^[1]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)

Based on the Sterne-Inkson model for the self-energy correction to the single-particle energy in the local-density approximation (LDA), we have implemented an approximate energy-dependent and [bold k]-dependent [ital GW] correction scheme to the orthogonalized linear combination of atomic orbital-based local-density calculation for insulators. In contrast to the approach of Jenkins, Srivastava, and Inkson, we evaluate the on-site exchange integrals using the LDA Bloch functions throughout the Brillouin zone. By using a [bold k]-weighted band gap [ital E][sub [ital g]] and a plasmon frequency [omega][sub [ital p]] determined by valence-electron density for the estimation of the dielectric constant, our approach retains the first-principles nature for the single-particle energy correction. Test calculations on semiconductors such as diamond, Si, Ge, GaAs, GaP, and ZnSe show good results with the [ital GW]-corrected gap values generally within 10% of the experimental values. It is shown that an accurate and well-converged LDA result is very important for the correct self-energy correction, and its convergence with respect to the number of [bold k] points needed in the computation is much slower than that in the LDA calculation.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 5070621
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:16; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

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ELECTRONIC STRUCTURE
ELEMENTAL MINERALS
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