Elastic constants and bulk modulus of semiconductors: Performance of plane-wave pseudopotential and local-density-approximation density functional theory

The first-principles pseudopotential plane-wave method with the local density approximation (LDA) is performed to calculate the elastic constants of AB-type semiconductors. The calculated data are compared with other literature data and agree well with the experimental results. The bulk modulus B0 and its pressure derivation B0′ are obtained by fitting the energy–volume points to Birch–Murnaghan equation of state. Moreover, in terms of the Voigt–Reuss–Hill approximation, the bulk modulus BH is also successfully obtained.