Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities

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 through iodine. Properties calculated include dissociation energy, lattice parameter, dielectric constant, elastic moduli, and phonon frequencies for the high-symmetry points of the Brillouin zone. Results are discussed and compared with experiment and other calculations. © 2000 The American Physical Society.

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Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...