Wn. Mei et al., Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities, PHYS REV B, 61(17), 2000, pp. 11425-11431
A recently developed density-functional method based on localized densities
is applied to calculate electronic, structural, and vibrational properties
of 20 alkali halides with elements lithium through cesium and fluorine thr
ough iodine. Properties calculated include dissociation energy, lattice par
ameter, dielectric constant, elastic moduli, and phonon frequencies for the
high-symmetry points of the Brillouin zone. Results are discussed and comp
ared with experiment and other calculations.