Abstract

R. S. Roy

The density-functional method is applied to calculate electronic, structural and vibrational properties of alkali halides. The properties calculated include dissociation energy, lattice parameter, dielectric constant, elastic moduli and phonon frequencies for the high symmetry points of the Brillouin zone. Obtained results are discussed and compared with both experimental as well as other calculated results.

Density-functional method; Phonon frequencies; Brillouin zone dissociation energy

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