First principles study of electronic and structural properties of CuO

Details First principles study of electronic and structural properties of CuO First principles study of electronic and structural properties of CuO

2011-07-22

arxiv.org/abs/1107.4399v1

Phys. Rev. B84, 115108 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

9 pages, 9 figures

Scientific paper

10.1103/PhysRevB.84.115108

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered insulating ground state for the cubic phase of this material, which was expected but never found before. This insulating state results from a fine balance between the tendency of Cu to complete its d-shell and Hund's rule magnetism. Starting from the ground state for the cubic phase, we also study tetragonal distortions of the unit cell (recently reported in experiments), the consequent electronic reorganizations and identify the equilibrium structure. Our calculations reveal an unexpected richness of possible magnetic and orbital orders, relatively close in energy to the ground state, whose stability depends on the sign and entity of distortion.

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