Phys. Rev. Lett. 89, 126401 (2002) [4 pages]Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-ConsistencyReceived 11 January 2002; published 29 August 2002 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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.126401
DOI:
10.1103/PhysRevLett.89.126401
PACS:
71.20.Mq, 71.10.–w, 71.15.–m
See AlsoReply: Kris Delaney, P. García-González, Angel Rubio, Patrick Rinke, and R. W. Godby, Comment on “Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency”, Phys. Rev. Lett. 93, 249701 (2004). Reply: Wei Ku and A. G. Eguiluz, Ku and Eguiluz Reply:, Phys. Rev. Lett. 93, 249702 (2004). |
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