Mathematical modelling of induced magnetisation @ Mn(II) ion doped in perovskite host

In the present study, zero field splitting (ZFS) parameters are investigated for Mn(II) ion doped perovskites, viz. PbTiO₃, BaTiO₃ and SrTiO₃. The ZFS parameter and magnetisation induced in the host are investigated using quantum mechanical perturbation theory and classical statistics. A mathematical derivation is proposed to study magnetisation and ZFS due to charge distribution generated electric field and spin–orbit coupling (SOC). The computation of ZFS parameters is performed using non-hybrid functional unrestricted Kohn–Sham (UKS). The mathematical formulation is valid for perovskites in the non-ferroelectric state and finite temperature range. The contour plot and mesh surface of the spin–orbit interaction and induced magnetisation are reported. (author)