Jahn‐Teller distortions and off centre motions in impurities: Microscopic insight

Abstract

PACS 61.72.Ji, 71.55.Ht Ab intio calculations are shown to play an important role for clarifying the mechanisms responsible for Jahn-Teller and off-centre distortions induced by transition-metal impurities in insulating materials. Examples concerning a d 7 impurity in a cubic lattice, d 9 impurities in tetragonal perovskites with K 2 NiF 4 structure and Cu 2+ and Ni + ions in lattices with fluorite structure are discussed.