Structural parameters, elastic properties and piezoelectric constants of wurtzite ZnS and ZnSe under pressure

摘要

The results of first-principles plane-wave-based pseudopotential method calculations of the structural, elastic and piezoelectric parameters are reported for wurtzite mono-chalcogenides ZnS and ZnSe. The elastic constants are calculated from a method based on total energy as a function of strain, whereas the piezoelectric constants are determined from the second mixed derivatives of total energy versus electric field and strain. Generally, a reasonable degree of agreement is obtained between our results and data available in the literature. The pressure dependence of the features of interest has been examined and discussed.