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We investigate the electronic and structural properties of CuO, which showssignificant deviations from the trends obeyed by other transition-metalmonoxides. Using an extended Hubbard corrective functional, we uncover anorbitally ordered insulating ground state for the cubic phase of this material,which was expected but never found before. This insulating state results from afine balance between the tendency of Cu to complete its d-shell and Hund's rulemagnetism. Starting from the ground state for the cubic phase, we also studytetragonal distortions of the unit cell (recently reported in experiments), theconsequent electronic reorganizations and identify the equilibrium structure.Our calculations reveal an unexpected richness of possible magnetic and orbitalorders, relatively close in energy to the ground state, whose stability dependson the sign and entity of distortion.

First principles study of electronic and structural properties of CuO