Simulation of atomic and electronic structure of liquid caesium by method of the first-principal molecular dynamics

Abstract

Atomic and electronic structures of liquid caesium were investigated by means of the first-principle molecular dynamics method for a range of temperatures. The calculated atomic pair correlation function agrees well with experimental diffraction data. An analysis of the atomic configurations is carried out using the Voronoi polyhedron method. We present results for the atomic properties (pair correlation function and self diffusion coefficient) and electronic properties (s-, p-, d-density of states, including DOS at the Fermi level). An estimation of degree of electron localization for the entire temperature range is carried out. The obtained results are compared with those of classical molecular dynamics and reverse Monte Carlo methods, and the TB-LMTO method. © 2007 Elsevier B.V. All rights reserved.