DENSITY FUNCTION THEORY OF ELASTIC AND THERMAL PROPERTIES FOR CuTIS2 CRYSTAL

In this paper, we focus on the study of the structural, elastic and thermal properties of chalcopyrite structure CuTlS2 crystal using the first principle theory. The lattice parameters a and c are obtained which are excellent consistent with the earlier values. We have also computed the six independent components (C-11, C-12, C-13, C-33, C-44 and C-66). The relation of bulk modulus (B) and Temperature and Pressure have been calculated and analysed for the first time. The thermal properties of the CuTlS2 crystal such as Debye temperature, the thermal expansion coefficient, the heat capacity C-v and C-p are also worked out by the quasi-harmonic Debye model.