Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3

摘要

We investigated the electronic and magnetic properties of and crystals by means of Density Functional periodic computations at the B3LYP level of theory. We considered four possible magnetic ordering of the unpaired electrons on copper ions. Both materials are correctly predicted as being 1D antiferromagnetic insulators, and the superexchange parameters in the crystallographic ab planes and along the direction measure