Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

Abstract The structural, elastic and thermodynamic properties of K 2 Te have been studied by the FP-APW + lo method as implemented in the WIEN2k code. The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). The structural parameters are in good agreement with the available experimental and theoretical results. The Young's and shear modulus, and Poisson ratio have been calculated. The elastic constants and thermodynamic quantities under pressure and temperature are also calculated and elaborated.