5. Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional

  1. Dr. Audrius Alkauskas3,4,5,
  2. Prof. Dr. Peter Deák6,
  3. Prof. Dr. Jörg Neugebauer7,
  4. Prof. Dr. Alfredo Pasquarello4,5,8 and
  5. Prof. Dr. Chris G. Van de Walle9
  1. S. J. Clark1 and
  2. John Robertson2

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch5

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Clark, S. J. and Robertson, J. (2011) Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional, 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.ch5

Editor Information

  1. 3

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

  2. 4

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

  3. 5

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

  4. 6

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

  5. 7

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

  6. 8

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

  7. 9

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

Author Information

  1. 1

    Durham University, Physics Department, Durham, UK

  2. 2

    Cambridge University, Engineering Department, Cambridge CB2 1PZ, UK

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:

  • defect calculations;
  • density functional theory;
  • hybrid functionals;
  • ZnO

Summary

This chapter contains sections titled:

  • Introduction

  • Screened Exchange Functional

  • Bulk Band Structures and Defects

  • Summary

  • References