<i>Ab Initio</i> Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties

K. Kunc; Richard M. Martin

doi:10.1103/PhysRevLett.48.406

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

K. Kunc and Richard M. Martin

Phys. Rev. Lett. 48, 406 – Published 8 February 1982

Abstract

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.

Received 19 October 1981

DOI:https://doi.org/10.1103/PhysRevLett.48.406

Authors & Affiliations

K. Kunc

Laboratoire de Physique des Solides associé au Centre National de la Recherche Scientifique, Université Pierre et Marie Curie, F-75230 Paris-Cedex 05, France

Richard M. Martin

Xerox Palo Alto Research Centers, Palo Alto, California 94304, and Departement de Recherches Physiques, Université Pierre et Marie Curie, F-75230 Paris-Cedex 05, France