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APS » Journals » Phys. Rev. Lett. » Volume 48 » Issue 6
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Phys. Rev. Lett. 48, 406–409 (1982)

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

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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

Received 19 October 1981; published in the issue dated 8 February 1982

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.

© 1982 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.48.406
DOI:
10.1103/PhysRevLett.48.406
PACS:
63.20.Dj, 71.45.Nt, 78.20.Bh
 
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