11. Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations

  1. Dr. Audrius Alkauskas2,3,4,
  2. Prof. Dr. Peter Deák5,
  3. Prof. Dr. Jörg Neugebauer6,
  4. Prof. Dr. Alfredo Pasquarello3,4,7 and
  5. Prof. Dr. Chris G. Van de Walle8
  1. Stephan Lany

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch11

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Lany, S. (2011) Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations, in Advanced Calculations for Defects in Materials: Electronic Structure Methods (eds A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello and C. G. Van de Walle), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527638529.ch11

Editor Information

  1. 2

    EPFL 58, IPMC LSME, MX 136, Batiment MXC 12, 1015 Lausanne, Schweiz

  2. 3

    Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics, 1015 Lausanne, Switzerland

  3. 4

    Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), 1015 Lausanne, Switzerland

  4. 5

    Universität Bremen, Bremen Center for Computational Materials Science, Am Fallturm 1, Otto-Hahn-Allee 1, 28359 Bremen, Germany

  5. 6

    Fritz-Haber-Institut, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany

  6. 7

    EPFL-SB-ITP-CSEA, Station 3/ PH H2 467, 1015 Lausanne, Schweiz

  7. 8

    Materials Department, University of California, Santa Barbara, CA 93106-5050, USA

Author Information

  1. National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401, USA

Publication History

  1. Published Online: 18 JUN 2011
  2. Published Print: 20 APR 2011

ISBN Information

Print ISBN: 9783527410248

Online ISBN: 9783527638529

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Keywords:

  • defects;
  • density functional theory;
  • hybrid functionals;
  • polarons

Summary

This chapter contains sections titled:

  • Introduction

  • The Generalized Koopmans Condition

  • Adjusting the Koopmans Condition using Parameterized On-Site Functionals

  • Koopmans Behavior in Hybrid-functionals: The Nitrogen Acceptor in ZnO

  • The Balance Between Localization and Delocalization

  • Conclusions

  • References