Phonon dispersion in alkali metals and their equiatomic sodium-based binary alloys

Abstract

In the present article, the theoretical calculations of the phonon dispersion curves (PDCs) of five alkali metals viz. Li, Na, K, Rb, Cs and their four equiatomic sodium-based binary alloys viz. Na_0.5Li_0.5, Na_0.5K_0.5, Na_0.5Rb_0.5 and Na_0.5Cs_0.5 to second order in a local model potential is discussed in terms of the real-space sum of the Born von Karman central force constants. Instead of the concentration average of the force constants of pure alkali metals, the pseudo-alloy-atom (PAA) is adopted to directly compute the force constants of the four equiatomic sodium based binary alloys and was successfully applied. The exchange and correlation functions due to the Hartree (H) and Ichimaru-Utsumi (IU) are used to investigate the influence of the screening effects. The phonon frequencies of alkali metals and their four equiatomic sodium-based binary alloys in the longitudinal branch are more sensitive to the exchange and correlation effects in comparison with the transverse branches. The PDCs of pure alkali metals are found in qualitative agreement with the available experimental data. The frequencies in the longitudinal branch are suppressed rather due to IU-screening function than those due to static H-screening function.

Keywords

alkali metals / sodium based equiatomic alloys / phonon dispersion curves (PDCs) / exchange and correlation functions