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

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Abstract

In the present study, zero field splitting (ZFS) parameters are investigated for Mn(II) ion doped perovskites, viz. \(\hbox {PbTiO}_{3},\hbox {BaTiO}_{3}\) and \(\hbox {SrTiO}_{3}\). 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.

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Acknowledgements

The authors are grateful to the University Grants Commission (UGC), New Delhi, India for providing financial assistance in the form of Colleges with Potential for Excellence (CPE) status to St. Xavier’s College, Ranchi, India (DO/21-49/2014/PE).

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Authors and Affiliations

  1. Department of Physics, St. Xavier’s College, Ranchi , 834 001, India

    Mitesh Chakraborty, Swarat Chaudhuri & Arunava Mukherjee

Authors
  1. Mitesh Chakraborty
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  2. Swarat Chaudhuri
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  3. Arunava Mukherjee
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Corresponding author

Correspondence to Mitesh Chakraborty.

Appendix A

Appendix A

$$\begin{aligned}&{L}_{+} |L, {M}_{L} \rangle =\sqrt{( L-M_{L})( L+M_{L} +1)}|L, M_{L+1}\rangle \\&{L}_{-} |L, {M}_{L} \rangle =\sqrt{( L-M_{L})( L+M_{L} +1)} |L, M_{L-1}\rangle \\&{L}_{z} |L, {M}_{L} \rangle ={M}_{L}|L, {M}_{L}\rangle . \end{aligned}$$

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Chakraborty, M., Chaudhuri, S. & Mukherjee, A. Mathematical modelling of induced magnetisation @ Mn(II) ion doped in perovskite host. Pramana - J Phys 95, 92 (2021). https://doi.org/10.1007/s12043-021-02086-0

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