Ab initiomolecular-dynamics simulations of liquid GaSb and InSb

Abstract

We report results for the structural, dynamical, and electronic properties of liquid GaSb $(l\text{\ensuremath{-}}\mathrm{Ga}\mathrm{Sb})$ and liquid InSb $(l\text{\ensuremath{-}}\mathrm{In}\mathrm{Sb})$ simulated by using ab initio molecular dynamics. Our calculated structure factors and pair correlation functions for $l\text{\ensuremath{-}}\mathrm{Ga}\mathrm{Sb}$ and $l\text{\ensuremath{-}}\mathrm{In}\mathrm{Sb}$ are in good agreement with available experimental data. The calculated results indicate that covalent heteroatomic bonds similar to those of the crystalline phase are preserved in the liquid state, and the local structures of Ga (In) and Sb atoms in $l\text{\ensuremath{-}}\mathrm{Ga}\mathrm{Sb}$ and $l\text{\ensuremath{-}}\mathrm{In}\mathrm{Sb}$ are analogous with those in pure-element liquids.