Structural, Mechanical, Electronic, Chemical Bonding, and Optical Properties of Cubic Cu\({}_{\mathbf{2}}\)O: 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 Cu\({}_{2}\)O. The optimized structure of cubic Cu\({}_{2}\)O is in good agreement with previous theoretical and experimental work. The calculated independent elastic constants of cubic Cu\({}_{2}\)O 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 Cu\({}_{2}\)O 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 Cu\({}_{2}\)O. Moreover, the complex dielectric function, refractive index, and extinction coefficient of cubic Cu\({}_{2}\)O are gained, which are consistent with previous results.