LSDA+Ustudy of cupric oxide: Electronic structure and native point defects

Abstract

A first-principles study on strongly correlated monoclinic cupric oxide CuO has been performed by using the $\mathrm{LSDA}+\mathrm{U}$ method. The optimized structural parameters of the crystal CuO are in good agreement with the experimental data. The electronic structures and magnetic properties calculated from the $\mathrm{LSDA}+\mathrm{U}$ method show that, in its ground state, CuO is a semiconducting, antiferromagnetic material with an indirect band gap of $1.0\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ and local magnetic moment per unit formula of $0.60{\ensuremath{\mu}}_{B}$, which agree with the experimental results. The carrier effective masses in CuO are larger than those in silicon, indicating smaller carrier mobilities. We have also investigated native point defects in CuO. Our results show that CuO is intrinsically a $p$-type semiconductor because Cu vacancies are the most stable defects in both Cu-rich and O-rich environments.