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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 290886.0, Fritz-Haber-Institut / Theory
Quasiparticle calculations for point defects at semiconductor surfaces
Authors:Schindlmayr, Arno; Scheffler, Matthias
Language:English
Place of Publication:Berlin Heidelberg
Publisher:Springer
Date of Publication (YYYY-MM-DD):2007
Title of Book:Theory of Defects in Semiconductors
Start Page:165
End Page:192
Full Name of Book-Editor(s):Drabold, David A.; Estreicher, Stefan K.
Title of Series:Topics in Applied Physics
Volume:104
Copyright:Springer 2007
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We present a quantitative parameter-free method for calculating defect states and charge-transition levels of point defects in semiconductors. It combines the strength of density-functional theory for ground-state total energies with quasiparticle corrections to the excitation spectrum obtained from many-body perturbation theory. The latter is implemented within the G 0 W 0 approximation, in which the electronic self-energy is constructed non-self-consistently from the Green’s function of the underlying Kohn–Sham system. The method is general and applicable to arbitrary bulk or surface defects. As an example we consider anion vacancies at the (110) surfaces of III–V semiconductors. Relative to the Kohn–Sham eigenvalues in the local-density approximation, the quasiparticle corrections open the fundamental band gap and raise the position of defect states inside the gap. As a consequence, the charge-transition levels are also pushed to higher energies, leading to close agreement with the available experimental data.
External Publication Status:published
Document Type:InBook
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Forschungszentrum Jülich, Institut für Festkörperforschung, 52425 Jülich, Germany
Identifiers:ISBN:978-3-540-33400-2
URL:http://www.springerlink.com/content/4877p75301w533... [only for subscriber]
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