LIQUID STRUCTURE OF THE SIMPLE ALKALI-METALS FROM A 1ST-PRINCIPLES PSEUDOPOTENTIAL CALCULATION

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(r) was used to make a Monte Carlo determination of the static structure factor S(q) and pair-correlation function g(r) for liquid alkali metals. The results for Na and K compare well with the experimental data of Greenfield and Wiser. © 1979 The American Physical Society.