The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency

Preprint

26 March 2002

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0203523

Abstract

A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange diagram --if this effect is neglected, Si becomes a semimetal. Contrary to current lore, the Ge 3d semicore states (e.g., their polarization) have no impact on the GW gap. Self-consistency improves the calculated gaps --a first clear-cut success story for the Baym-Kadanoff method in the study of real-materials spectroscopy; it also has a significant impact on the QP lifetimes. Our results embody a new paradigm for ab initio QP theory.

Keywords

All Related Versions

Version 1, 2002-03-26, ArXiv
Published version: Physical Review Letters, 89 (12), 126401.

This publication has 0 references indexed in Scilit: