Lattice-dynamics and Dielectric-properties of Sio2 Stishovite

Lee, CY.;Gonze, Xavier
(1994) Physical Review Letters — Vol. 72, n° 11, p. 1686-1689 (1994)

Files

XG_1994_LatticedynamicsandStishovite.pdf
  • Restricted Access
  • Adobe PDF
  • 356.77 KB
Request a copy

Details

Authors
Abstract
Using the variational density-functional perturbation theory, we compute the phonon band structure, the interatomic force constants, the dielectric tensor, and the Born effective charge tensors of stishovite, a crystalline form of SiO2 with sixfold coordinated silicon atoms. Comparison with available experimental data shows agreement at the level of a few percent. Access to the real-space interatomic force constants allows us to analyze the interplay between long-range ionic interaction and short-range covalent bonding, as well as criticize available two-body interatomic potentials.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Lee, CY., & Gonze, X. (1994). Lattice-dynamics and Dielectric-properties of Sio2 Stishovite. Physical Review Letters, 72(11), 1686-1689. https://doi.org/10.1103/PhysRevLett.72.1686 (Original work published 1994)