7. Defect Levels Through Hybrid Density Functionals: Insights and Applications

  1. Dr. Audrius Alkauskas1,2,3,
  2. Prof. Dr. Peter Deák4,
  3. Prof. Dr. Jörg Neugebauer5,
  4. Prof. Dr. Alfredo Pasquarello2,3,6 and
  5. Prof. Dr. Chris G. Van de Walle7
  1. Dr. Audrius Alkauskas1,2,3,
  2. Peter Broqvist2,3 and
  3. Prof. Dr. Alfredo Pasquarello2,3,6

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch7

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Alkauskas, A., Broqvist, P. and Pasquarello, A. (2011) Defect Levels Through Hybrid Density Functionals: Insights and Applications, 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.ch7

Editor Information

  1. 1

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

  2. 2

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

  3. 3

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

  4. 4

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

  5. 5

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

  6. 6

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

  7. 7

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

Author Information

  1. 1

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

  2. 2

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

  3. 3

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

  4. 6

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

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;
  • defect levels;
  • density functional theory;
  • hybrid functionals

Summary

This chapter contains sections titled:

  • Introduction

  • Computational Toolbox

  • General Results from Hybrid Functional Calculations

  • Hybrid Functionals with Empirically Adjusted Parameters

  • Representative Case Studies

  • Conclusion

  • References