Structural, Mechanical, Electronic, Chemical Bonding, and Optical Properties of Cubic CuO: First-Principles Calculations

Abstract: First-principles calculations using the plane-wave ultrasoft pseudopotential technique have been performed to investigate structural parameters, mechanical, electronic, chemical bonding, and optical properties of cubic CuO. The optimized structure of cubic CuO is in good agreement with previous theoretical and experimental work. The calculated independent elastic constants of cubic CuO are consistent with previous results. The bulk, shear, and Young’s modulus, Poisson coefficient, compressibility, Lamé constants, shear, longitudinal and average sound velocity, Debye temperature of cubic CuO are obtained using Voigt–Reuss–Hill method and Debye–Grüneisen model, which are consistent with previous results. Electronic structure and chemical bonding have been calculated and analyzed to describe the electronic properties of cubic CuO. Moreover, the complex dielectric function, refractive index, and extinction coefficient of cubic CuO are gained, which are consistent with previous results.