Magnetic anisotropies and general on-site Coulomb interactions in the cuprates

This paper derives the anisotropic superexchange interactions from a Hubbard model for excitations within the copper 3d band and the oxygen 2p band of the undoped insulating cuprates. We extend the recent calculation of Yildirim et al. [Phys. Rev. B 52, 10 239 (1995)] in order to include the most general on-site Coulomb interactions (including those which involve more than two orbitals) when two holes occupy the same site. Our general results apply when the oxygen ions surrounding the copper ions form an octahedron which has tetragonal symmetry (but may be rotated as in lanthanum cuprate). For the tetragonal cuprates we obtain an easy-plane anisotropy in good agreement with experimental values. We predict the magnitude of the small in-plane anisotropy gap in the spin-wave spectrum of ${\mathrm{YBa}}_2$${\mathrm{Cu}}_3$${\mathrm{O}}_6$. © 1996 The American Physical Society.