Ab InitioForce Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties

作者：Karel Kunc, Richard McKelvy Martin · 发表于：Physical Review Letters · 年份：1982 · DOI：10.1103/physrevlett.48.406 · 被引用次数：456 · 研究领域：Advanced Chemical Physics Studies、Graphene research and applications、Molecular Junctions and Nanostructures

It is shown that self-consistent calculations of the electronic charge density in large periodic cells containing a single displaced atom provide all the information needed for ab initio determination of force constants, phonon dispersion curves, effective charges, and the static dielectric constant. Results are presented for GaAs.