Articles written in Pramana – Journal of Physics
Volume 95 All articles Published: 27 May 2021 Article ID 0092 Research Article
In the present study, zero field splitting (ZFS) parameters are investigated for Mn(II) ion doped perovskites, viz. PbTiO$_3$, BaTiO$_3$ and SrTiO$_3$. 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.
Volume 96, 2022
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