Dielectric-constants and Born Effective Charges of Tio2 Rutile

Lee, CY.;Gonze, Xavier
(1994) Physical Review. B, Condensed Matter — Vol. 49, n° 20, p. 14730-14731 (1994)

Files

DielectricconstantsandBorn_1994.pdf
  • Restricted Access
  • Adobe PDF
  • 131.22 KB
Request a copy

Details

Authors
Abstract
The high-frequency dielectric-constant tensor and the Born effective charge of TiO2 rutile are calculated using variational density-functional perturbation theory. The calculated structural properties and high-frequency dielectric constant show agreement with experiments at the level of a few percent. The Born effective charges of TiO2 rutile are found to be much larger than the charges corresponding to Ti4+ or O2- ions. We compare these results with those obtained for SiO2 stishovite, for which the value of the Born effective charges is closer to an ionic picture.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Lee, CY., & Gonze, X. (1994). Dielectric-constants and Born Effective Charges of Tio2 Rutile. Physical Review. B, Condensed Matter, 49(20), 14730-14731. https://doi.org/10.1103/PhysRevB.49.14730 (Original work published 1994)