Liquid structure of the simple alkali metals from a first-principles pseudopotential calculation

Abstract

First-principles fully nonlocal pseudopotentials which predict good phonon spectra and elastic shear constants for Li, Na, and K were used to obtain the effective ion-ion pair potentials at the melting-point density. The pair potential $U\left(r\right)\mathrm{}$ was used to make a Monte Carlo determination of the static structure factor $S\left(q\right)\mathrm{}$ and pair-correlation function $g\left(r\right)\mathrm{}$ for liquid alkali metals. The results for Na and K compare well with the experimental data of Greenfield and Wiser.