Font Size:
VIBRATIONAL AND THERMODYNAMIC PROPERTIES OF COPPER HALIDES CuCl, CuBr AND THEIR TERNARY ALLOYS CuClx-1Brx IN B3 (ZnS) AND B1 (NaCl) STRUCTURES
Last modified: 2018-07-25
Abstract
The structural, lattice dynamical and thermodynamic properties of copper halides CuCl and CuBr and their ternary alloys 1CuClx-1Brx have been studied using first principles calculations. The density functional perturbation theory (DFPT) and the virtual crystal approximation2 (VCA) are employed. The variation of the structural parameters, the optical and acoustic phonon frequencies at the high symmetry points, the electronic and static dielectric constants, the Born effective charge are studied as a function of the concentration (x). Using the quasi harmonic approximation the thermodynamic functions : free energy, thermal expansion and specific heat are evaluated.