Calculation of the Jahn-Teller parameters with DFT

Abstract

In this review, а density functional theory (DFT) procedure is presented to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented. The summarized results and their comparison to experimentally estimated values and high-level ab initio calculations, not only prove the good ability of the used approach, but also provide many answers to the intriguing behavior of JT active molecules.