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Density functional calculations are performed to study the magnetic order ofthe severely distorted square planar cupric oxide (CuO) and local spin disorderin it in the presence of the transition metal impurities M (= Cr, Mn, Fe, Coand Ni). The distortion in the crystal structure, arisen to reduce the bandenergy by minimizing the covalent interaction, creates two crisscrossing zigzagspin-1/2 chains. From the spin dimer analysis we find that while the spin chainalong [10$\bar 1$] has strong Heisenberg type antiferromagnetic coupling (J ~127 meV), along [101] it exhibits weak, but robust, ferromagnetic coupling (J ~9 meV) mediated by reminiscent p-d covalent interactions. The impurity effecton the magnetic ordering is independent of M and purely orbital driven. If thegiven spin-state of M is such that the d$_{x^2-y^2}$ orbital is spin-polarized,then the original long-range ordering is maintained. However, if d$_{x^2-y^2}$orbital is unoccupied, the absence of corresponding covalent interaction breaksthe weak ferromagnetic coupling and a spin-flip takes place at the impuritysite leading to breakdown of the long range magnetic ordering.

Orbital driven impurity spin effect on the magnetic order of quasi-three dimensional cupric oxide