Elastic and Optical Properties of Filled Skutterudite EuRu_4P_(12)

10.6122/CJP.20141004

A. Shankar；D. P. Rai；Sandeep；J. Maibam；R. Khenata；R. K. Thapa

Chinese Journal of Physics

53卷2期（2015 / 04 / 01）

161 - 169

英文

The elastic properties and optical spectra of EuRu_4P_(12) have been studied by using the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The calculated equilibrium lattice constant is in good agreement with the experimental result. For the first time, the numerical values of the isotropic elastic parameters and related properties, such as the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Zener anisotropy factor, Kleinman parameter, Lame's coefficients, Debye temperature, and sound velocities are estimated in the framework of the Voigt-Reuss-Hill approximation. The real and imaginary parts of the dielectric constant are also calculated as a function of photon energy. The study of the energy bands near the Fermi level shows this compound to be a semimetal and a possible candidate for thermoelectric applications.