Exchange-interactions and chemical bonding in CuO by first-principles

Calculations based on a novel, self-interaction free density functional scheme for magnetic and strongly-correlated materials were presented. The method was applied to monoclinic, antiferromagnetic (AFM) CuO with 3-dimensionality. The results found the AFM ground state as the lowest energy in agreement with the experiments. Analysis of the electronic properties were also performed and has given explanation on the mechanism regarding the peculiar spin ordering. The low-energy spin excitations which can be fitted into a Heisenberg model including first and second neighbor exchange-interaction parameters were also calculated.