Relation between spontaneous polarization and crystal field from first principles

A. Belabbes*, J. Furthmüller, F. Bechstedt

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


Recently several hexagonal polytypes of III-V compounds have been discovered during growth of nanowires. They exhibit a spontaneous polarization. We calculate the polarization using the ab initio density functional theory within the Berry phase and the electrostatic method. We demonstrate its clear relationship to the crystal field characterized by internal-cell parameters and polytype hexagonality. Sign and magnitude of the polarization field in wurtzite follow the deviation of the internal-cell parameter from its ideal value, thereby explaining the opposite behavior of III-nitrides and the corresponding phosphides, arsenides, and antimonides.

Original languageEnglish (US)
Article number035305
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jan 10 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'Relation between spontaneous polarization and crystal field from first principles'. Together they form a unique fingerprint.

Cite this