Dielectric constants and Born effective charges of TiO2 rutile

Changyol Lee, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)14730-14731
Number of pages2
JournalPhysical Review B
Volume49
Issue number20
DOIs
Publication statusPublished - 1994
Externally publishedYes

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