Theoretical calculations of mechanical, electronic, chemical bonding and optical properties of delafossite CuAlO2

Structural parameters, elastic, electronic, bonding and optical properties of delafossite CuAlO2 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties obtained by minimizing the total energy are in favorable agreement with the previous work. We have derived the bulk, shear and Young's modulus, Poisson coefficient for delafossite CuAlO2. We estimated the Debye temperature of CuAlO2 from the acoustic velocity. Electronic and chemical bonding properties have been studied throughout the calculation of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions for delafossite CuAlO2, the dielectric function is calculated, which shows a significant optical anisotropy in the components of polarization directions (1 0 0) and (0 0 1).