Calculations of structural, elastic, electronic, and optical properties of trigonal CdI2

We have performed ab-initio total-energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, elastic, electronic, chemical bonding, and optical properties of trigonal CdI2. The calculated lattice parameters and independent elastic constants are in good agreement with previous experimental works. The bulk, shear, and Young's moduli, Poisson coefficients are obtained using Voigt-Reuss-Hill method. According to the calculations of band structure, density of states and charge densities, electronic, and chemical-bonding properties have been studied. The complex dielectric functions, refractive index, and extinction coefficient are calculated and analyzed. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim