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Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties
Karel Kunc,Richard M. Martin +1 more
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In this article, it was 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.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.read more
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