Yu Takano

Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids

Previously, various symmetry-adapted (SA) and broken-symmetry (BS) computations have been performed for strongly correlated transition metal species so as to examine magnetic properties in simple cluster models such as binuclear transition metal oxides. Though SA computations such as the complete active space configuration interaction and CASSCF are desirable for estimating physical constants, these computations are heavy for larger cluster models with strongly correlated electrons. K2NiF4 is known to be the two-dimensional perovskite-type antiferromagnet and to have the electronic configuration similar to that of La2CuO4. Here, we have examined the utility and applicability of the BS spin-polarized hybrid-density functional theory (HUDFT) for cluster models of K2NiF4. As the result, HUDFT calculation such as UB2LYP has provided the reasonable effective exchange integral (Jab) followed by our approximately spin projected scheme, in comparison to the experimental one. It was also found that the square plan...