Magnetic ordering in CuO from first principles: A cuprate antiferromagnet with fully three-dimensional exchange interactions

We investigate the interplay of bonding and magnetism in CuO by a first-principles self-interaction-free density-functional approach. Our analysis reveals that, at variance with typical low-dimensional cuprates, a fully three-dimensional view of the exchange interactions is needed to describe accurately the magnetic ground state and low-energy excitations in CuO. The apparent one-dimensional behavior of antiferromagnetic order is due to the presence of a single spin-polarized hole of d(z)(2) character. This induces a strongly anisotropic magnetic ordering built up by ferromagnetic (x, y) layers, and antiferromagnetic chains along z, with exchange interactions of similar magnitude.