Mathematical modelling of induced magnetisation @ Mn(II) ion doped in perovskite host
MITESH CHAKRABORTY SWARAT CHAUDHURI ARUNAVA MUKHERJEE
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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.
MITESH CHAKRABORTY1 SWARAT CHAUDHURI1 ARUNAVA MUKHERJEE1
Volume 97, 2023
Continuous Article Publishing mode
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