Nonlocal Pseudopotential Calculations of the Structure Factor and Electronic Transport Properties of Liquid Cesium

Abstract

Abstract A first-principles nonlocal pseudopotential formalism is used to calculate the effective ion-ion pair potential U(r) for liquid cesium at the melting point (28.4°C). The potential U(r) is then used in a Monte Carlo simulation to obtain the pair correlation function g(r). The static structure factor S(q) is calculated using the Fourier transformation of g(r) for q > 0.6(a.u.)−1 and Fowler's formula for q > 0.6(a.u.)−1 and compared with X-ray and neutron scattering data. Good overall agreement is found between the calculated S(q) and the experimental X-ray curve. In addition, the isothermal compressibility limit is satisfied at low q. The first-principles pseudopotential form factor and S(q) are used self-consistently in Ziman's theory to calculate the electrical resistivity, p, and thermoelectric power Q. Although p differs by a factor 2 with experimental data at 30°C, the Q agrees with experiment in magnitude as well as sign. A possible explanation is given for the discrepancy in p.