Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors

Journal Article · Sat Aug 01 00:00:00 EDT 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.81.1662· OSTI ID:641560

Schoene, W; Eguiluz, A G ^[1]

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1. Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200 (United States)

We solve the Dyson equation for the one-particle Green{close_quote}s function in a periodic solid self-consistently within the shielded-interaction (or GW ) approximation. The effect of self-consistency (propagator renormalization) is found to be substantial. We illustrate this finding via calculations of quasiparticle states in K and Si. In the case of Si we show that the current standard of {ital ab initio} quasiparticle theory, the GW self-energy diagram, fails to account for the observed value of the absolute band gap{emdash}if properly, i.e., self-consistently, evaluated. {copyright} {ital 1998} {ital The American Physical Society }

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• DOE Contract Number: AC05-96OR22464
• OSTI ID: 641560
• Journal Information: Physical Review Letters, Vol. 81, Issue 8; Other Information: PBD: Aug 1998
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
POTASSIUM
SILICON
METALS
SEMICONDUCTOR MATERIALS
ELECTRONIC STRUCTURE
ENERGY GAP
SELF-CONSISTENT FIELD
ENERGY-LEVEL DENSITY