Accurate calculation of polarization-related quantities in semiconductors

Fabio Bernardini, Vincenzo Fiorentini, and David Vanderbilt
Phys. Rev. B 63, 193201 – Published 26 April 2001
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Abstract

We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our test case, we find polarization, piezoelectric constants, and polarization differences between nitride pairs, and piezoelectric constants quite close to their previously established values. Refined data are nevertheless provided for all the relevant quantities.

  • Received 13 November 2000

DOI:https://doi.org/10.1103/PhysRevB.63.193201

©2001 American Physical Society

Authors & Affiliations

Fabio Bernardini1, Vincenzo Fiorentini1,2, and David Vanderbilt3

  • 1INFM and Dipartimento di Fisica, Università di Cagliari, Italy
  • 2Walter Schottky Institut, Technische Universität München, Garching, Germany
  • 3Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08845-0849

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Vol. 63, Iss. 19 — 15 May 2001

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