1. Advances in Electronic Structure Methods for Defects and Impurities in Solids

  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. Chris G. Van de Walle and
  2. Anderson Janotti

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch1

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Van de Walle, C. G. and Janotti, A. (2011) Advances in Electronic Structure Methods for Defects and Impurities in Solids, 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.ch1

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. 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

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Keywords:

  • calculation methods;
  • density functional theory;
  • electronic structure;
  • impurities;
  • point defects

Summary

This chapter contains sections titled:

  • Introduction

  • Formalism and Computational Approach

  • The DFT-LDA/GGA Band-Gap Problem and Possible Approaches to Overcome It

  • Summary

  • References