Equilibrium properties and the phase transition of grey and white tin

Abstract

The structural and thermodynamic properties of two phases of tin are reported. Equilibrium properties of both phases obtained from an ab initio nonrelativistic calculation are in good agreement with experiment. From our calculation, we suggest that the measured bulk modulus for grey tin reported in the literature is in error. The grey-to-white-tin transition is discussed using the total internal energy and the free energy [$E\left(T\right)\mathrm{}$ and $F\left(T\right)\mathrm{}$] curves as well as the valence charge distribution for each phase. Our method utilizes self-consistent pseudopotentials derived to identically reproduce results of all-electron calculations.