抄録
Magnetic properties of Li2CuO2 are investigated from the both sides of localized electron picture and of itinerant electron picture. First, the anisotropy of g-factor of Cu2+ ion is studied by calculating the orbital level splitting of Cu2+ ion due to the electric crystalline field. The magnetic anisotropy energy caused by the magnetic dipole-dipole and anisotropic exchange interactions are also studied. Next, in order to make clear an effect of the hybridization between Cu-d state and the surrounding oxygen p-states, the electronic band structure is calculated for non-magnetic and antiferromagnetic states by using the full-potential linearlized augmented plane wave method. The results obtained by the band calculation are discussed in connection with the Cu-d state obtained by the localized electron model.
