2007 Volume 5 Pages 20-22
In order to clarify the relationship between the structural distortion and variation of magnetism in the perovskite-type transition metal fluorides of KFeF3 and RbFeF3, we have performed cluster model calculations by the spin-polarized hybrid-density functional theory (HUDFT) method. As the rhombohedral and tetragonal distortions occur in KFeF3 and RbFeF3, we have obtained the effective exchange integral (Jab) values, changing the rhombohedral angle and iron-fluorine distance, respectively. [DOI: 10.1380/ejssnt.2007.20]