Magnetic Ordering in CuO from First Principles: A Cuprate Antiferromagnet with Fully Three-Dimensional Exchange Interactions

Alessio Filippetti; Vincenzo Fiorentini

doi:10.1103/PhysRevLett.95.086405

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Magnetic Ordering in CuO from First Principles: A Cuprate Antiferromagnet with Fully Three-Dimensional Exchange Interactions

Alessio Filippetti, Vincenzo Fiorentini

DOI 10.1103/PhysRevLett.95.086405 · Physical Review Letters

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Abstract

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 dz2 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.