خواص ساختاری و پاشندگی فونونها در بلورNaCI

  Although many phenomena in condensed matter Physics can be understood on the basis of a model, there are also considerable number of physical properties of solid which can not be explained except in the framework of lattice dynamics.   We have calculated the phonon frequencies of Na Cl, using an approach which is a combination of frozen phonon and force constants methods in the framework of density functional pseudopotential theory. The dispersion relation curves, were calculated along symmetry direction Δ,  Σ  and  Ù. We also calculated Grunesein parameters for all modes at X and L points in Brillion zone. The calcutions are made in the framework of density functional and pseudopotential theory, using super cell method, with the valence orbitals expanded in plane waves.