Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe.

CONTEXT AND RESULTS: The elastic, electronic, and vibrational properties of the ground state of the rocksalt SnTe and PbTe are investigated. The deduced elastic constants, namely, shear modulus, Young's modulus, and Poisson's ratio are in very good agreement with the experimental and other theoretical data. The electronic band structure and density of states are obtained with and without considering the spin-orbit coupling. The bandgaps of SnTe and PbTe with (without) spin-orbit coupling are 0.11 (0.05) eV and 0.01 (0.78) eV, respectively. The bandgaps with spin-orbit interactions are nearer to experimental data. The hybrid functionals give higher values of bandgaps for both the SnTe and PbTe. In both compounds, the bandgap increases with volume. The valence bandwidths, however, decrease with increasing volume. The vibrational frequencies are found in reasonable agreement with the experiment. The frequencies increase with pressure.

COMPUTATIONAL METHOD: In this work, the ab initio calculations of SnTe and PbTe crystals are carried out applying plane wave pseudopotential method using the QUANTUM ESPRESSO package. The PBE exchange and correlation functional based on GGA is considered. The fully relativistic norm-conserving pseudopotentials for Sn, Pb, and Te are used. The self-consistent field calculations are performed over a dense MP net of 18 × 18 × 18 k-points. The energy cut-off of 70 Ryd was found sufficient to achieve convergence of 10-6 Ryd in total energy of the crystals.