Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study

Moussab Harb, Pierre Labéguerie, Isabelle Baraille, Michel Rérat*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

We present a systematic theoretical study of response properties of α -quartz SiO2 to an external static electric field in the framework of the density functional theory. The distortions of the electron density and crystalline structure by the application of the field are investigated and compared to x-ray scattering intensity variations obtained by Guillot when a macroscopic electric field of 28.8 kV/cm is applied along the crystallographic a axis. Our calculations show that the experimental macroscopic field produces mainly atomic displacements, with a negligible electronic contribution. The calculated displacements along the a axis are in good agreement with the experimental data obtained from structure factors while the perpendicular displacements are found to be smaller, as well as the rotations of the Si-O bonds in the two independent tetrahedra around the a axis. In this work, the direct gap, the high-frequency dielectric constant as well as the elastic and piezoelectric tensors are also computed in order to confirm the accuracy of our calculations.

Original languageEnglish (US)
Article number235131
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number23
DOIs
StatePublished - Dec 29 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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