First-Principles Investigation of Structural, Electronic, Optical and Dynamical Properties in Csau

Abstract

The structural, electronic, optical and dynamical properties of CsAu compound in the CsCl(B2) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice constant, static bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with previous experimental and theoretical calculations. The calculated electronic band structure for this compound is in good agreement with available theoretical and experimental studies. The present band calculation indicates that CsAu compound has an indirect gap at R -> X points. Furthermore, the linear photon-energy-dependent dielectric functions have been calculated. For the first time, the electronic structure results are used, within the implementation of a linear-response technique, for calculations of phonon properties.