Accurate calculation of polarization-related quantities in semiconductors

Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

166 Scopus citations

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.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number19
DOIs
StatePublished - Apr 26 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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