17. Ab Initio Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors

  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. Uwe Gerstmann1,2

Published Online: 18 JUN 2011

DOI: 10.1002/9783527638529.ch17

Advanced Calculations for Defects in Materials: Electronic Structure Methods

Advanced Calculations for Defects in Materials: Electronic Structure Methods

How to Cite

Gerstmann, U. (2011) Ab Initio Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors, 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.ch17

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

    Universität Paderborn, Lehrstuhl für Theoretische Physik, Warburger Str. 100, 33098 Paderborn, Germany

  2. 2

    Université Pierre et Marie Curie, Institut de Minéralogie et de Physique, des Milieux Condensés, Campus Boucicaut, 140 rue de Lourmel, 75015 Paris, France

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:

  • density functional theory;
  • Green's functions;
  • electron paramagnetic resonance;
  • hyperfine structure;
  • shallow donors

Summary

This chapter contains sections titled:

  • Introduction

  • From DFT to Hyperfine Interactions

  • Modeling Defect Structures

  • Shallow Defects: Effective Mass Approximation (EMA) and Beyond

  • Phosphorus Donors in Highly Strained Silicon

  • n-Type Doping of SiC with Phosphorus

  • Conclusions

  • References