First-Principle Study of the Structural, Electronic and Magnetic Properties of Bulks Cu2O and CuO

Abstract

First-principle calculation was applied to explore structural, electronic and magnetic properties of both the bulks Cu₂O and CuO. Density Functional Theory (DFT) based calculators of exchange-correlation functions LSDA+U, SGGA+U and SMGGA were used for the comparatively study of both oxides. These calculations showed the diamagnetic and the antiferromagnetic behaviors of both the p-type semiconductors Cu₂O and CuO respectively. The calculators measured the band gaps of Cu₂O approximately 0.70, 0.56 and 0.79 eV while the band gaps of CuO approximately 2.42, 2.22, and 2.20 eV respectively. The corresponding experimental values are 2-2.2 eV and 1.2-1.9 eV. These calculators are more accurate for the measurement of the band gap of CuO than the band gap of Cu₂O. Both oxides are used in various applications as photo catalysis, magnetic storage media, sensors, electronics etc.