14. Electrostatic Interactions between Charged Defects in Supercells

  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. Christoph Freysoldt1,
  2. Prof. Dr. Jörg Neugebauer6 and
  3. Prof. Dr. Chris G. Van de Walle8

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch14

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Freysoldt, C., Neugebauer, J. and Van de Walle, C. G. (2011) Electrostatic Interactions between Charged Defects in Supercells, 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.ch14

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. 1

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

  2. 6

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

  3. 8

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

Publication History

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

ISBN Information

Print ISBN: 9783527410248

Online ISBN: 9783527638529

SEARCH

Keywords:

  • electrostatics;
  • formation energy;
  • point defects;
  • supercells

Summary

This chapter contains sections titled:

  • Introduction

  • Electrostatics in Real Materials

  • Practical Examples

  • Conclusions

  • References