Bulk Properties of α‐PbO From First‐principle Self‐consistent Calculations

Structural, elastic and cohesive properties of α‐PbO (litharge) obtained from all‐electron ab initio calculations are reported. The emphasis is made on the role of the exchange correlation functional in prediction of those properties. Peculiarities of the mesoscopic structure of α‐PbO are linked with its cohesive properties.