Lattice dynamics and dielectric properties of SiO2 stishovite

Changyol Lee, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

56 Citations (Scopus)

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. Comparsion 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.

Original languageEnglish
Pages (from-to)1686-1689
Number of pages4
JournalPhysical Review Letters
Volume72
Issue number11
DOIs
Publication statusPublished - 1994
Externally publishedYes

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