Zinc-Blende MnTe Under Pressure: Structural, Mechanical, and Optical Properties from Ab Initio Calculation

We present first-principles studies of structural, mechanical, and optical properties of zinc blende MnTe using the pseudopotential plane-wave method within the local density approximation. The effect of hydrostatic pressure on investigated properties has been examined and discussed. At zero pressure, our results are found to agree reasonably well with those reported in the literature. The generalized elastic stability criteria showed that the material of interest is mechanically stable in all the studied pressure ranges. Applied pressure is found to shift all optical spectra under consideration, giving new optical parameters.