Density function theory of elastic and thermal properties for CuTlSe₂ crystal

摘要

In this paper,we focus on the study of the elastic and thermal properties of chalcopyrite structure of CuTlSe 2 crystal using the first principle theory. The lattice constants a and c are calculated which are excellent consistent with the earlier experimental and theoretical values. For the first time,it calculated and analysed the dependence of bulk modulus (B) on temperature up to 1000K and on various pressure up to 20GPa. The thermal properties of the CuTlSe 2 crystal such as Debye temperature, the thermal expansion coefficient, the heat capacity C v and C p are also worked out by the quasi-harmo nic Debye model. Most of the paremeters are first reported.