Dielectric tensor, effective charges, and phonons in -quartz by variational density-functional perturbation theory

Xavier Gonze, Douglas C. Allan, Michael P. Teter

Research output: Contribution to journalArticlepeer-review

350 Citations (Scopus)

Abstract

A new method is introduced to calculate response functions within Density Functional Theory. It uses a conjugate-gradient algorithm applied to a variational expression from perturbation theory. The dielectric tensor, Born effective charges, and TO and LO phonons at q=0 are obtained. A one-parameter scissors operator gives the dielectric tensor within 0.5% of the experimental value. The anisotropy of the effective charge tensor is shown to be crucial for reproducing the LO-TO splittings.

Original languageEnglish
Pages (from-to)3603-3606
Number of pages4
JournalPhysical Review Letters
Volume68
Issue number24
DOIs
Publication statusPublished - 1992
Externally publishedYes

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