Phase transition and bulk properties of some polonide compounds: a comparative study

In the present paper the structural and electronic properties of polonides of lead, barium and calcium polonide (PbPo, BaPo and CaPo) have been reported. These properties have been studied using first principles calculations as well as the interionic potential model modified with the covalency effect. Gibbs free energy and enthalpy calculations show that these compounds undergo a structural phase transition from NaCl-type structure to CsCl-type structure. The electronic band structure and density of states of the PbPo, BaPo and CaPo have also been reported. The calculated equilibrium structural parameters are in good agreement with the available experimental results.