Calculation of Phonon-Phonon Interactions and the Absence of Two-Phonon Bound States in Diamond

David Vanderbilt; Steven G. Louie; Marvin L. Cohen

doi:10.1103/PhysRevLett.53.1477

Calculation of Phonon-Phonon Interactions and the Absence of Two-Phonon Bound States in Diamond

David Vanderbilt, Steven G. Louie, and Marvin L. Cohen

Phys. Rev. Lett. 53, 1477 – Published 8 October 1984

Abstract

We demonstrate that anharmonic phonon-phonon coupling constants can be extracted from frozen-phonon total-energy calculations. The method is applied to the optical modes of diamond. The zone-center coupling constants are completely determined through fourth order, and are used to compute an effective four-phonon vertex including virtual optical-phonon exchange. The interaction is found to have the wrong sign to allow formation of a two-phonon bound state.

Received 30 July 1984

DOI:https://doi.org/10.1103/PhysRevLett.53.1477

Authors & Affiliations

David Vanderbilt and Steven G. Louie

Department of Physics, University of California, Berkeley, California 94720, and Lawrence Berkeley Laboratory, Berkeley, California 94720

Marvin L. Cohen

Department of Physics, University of California, Berkeley, California 94720, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720