A first-principles study of strongly correlated monoclinic cupric oxide was performed by using the LSDA+U method. The optimized structural parameters of the crystalline CuO were in good agreement with experimental data. The electronic structures and magnetic properties calculated from the LSDA+U method showed that, in its ground state, CuO was a semiconducting, antiferromagnetic material with an indirect band gap of 1.0eV and local magnetic moment per unit formula of 0.60µB, which agreed with the experimental results. The carrier effective masses in CuO were larger than those in Si; indicating smaller carrier mobilities. An investigation was also made of native point defects in CuO. The results showed that CuO was intrinsically a p-type semiconductor because Cu vacancies were the most stable defects in both Cu-rich and O-rich environments.

LSDA+U Study of Cupric Oxide - Electronic Structure and Native Point Defects. D.Wu, Q.Zhang, M.Tao: Physical Review B, 2006, 73[23], 235206 (6pp)