The phonon spectrum of diamond derived from ab initio local density functional calculations on atomic clusters

Published under licence by IOP Publishing Ltd
, , Citation R Jones 1988 J. Phys. C: Solid State Phys. 21 5735 DOI 10.1088/0022-3719/21/34/010

0022-3719/21/34/5735

Abstract

A method of calculating the structure and phonon spectrum of solids using self-consistent pseudopotential local density functional calculations on small atomic clusters is described. The approximation schemes needed for the evaluation of the Coulomb and exchange-correlation energies and the numerical methods employed to achieve self-consistency are also given. The method is applied to the determination of the structure and lattice dynamics of diamond using C11H24 as the atomic cluster. The carbon bond length is found within 1% and the phonon spectra to within 10% at the zone-edges.

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10.1088/0022-3719/21/34/010