Search

The ground state structural, electronic, optical, elastic and thermal properties of the copper thallium chalcogenides (CuTlX2: X=S, Se, Te) in the body centered tetragonal (BCT) phase have been studied using the accurate full potential linearized augmented plane wave (FP-LAPW) method. We have reported the electronic and optical properties with the recently developed density functional theory of Tran and Blaha and this theory are used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, were calculated for photon energies up to 40 eV. The elastic constants at equilibrium in BCT structure are also determined. The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy, Gruneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures and pressures and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures. [ABSTRACT FROM AUTHOR]