• Computing magnetic anisotropy constants of single molecule magnets

• # Fulltext

https://www.ias.ac.in/article/fulltext/jcsc/121/05/0823-0837

• # Keywords

Single molecule magnets; single-ion anisotropy; anisotropy parameters.

• # Abstract

We present here a theoretical approach to compute the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any given spin eigenstate of exchange spin Hamiltonian. We first describe a hybrid constant $M_S$-valence bond (VB) technique of solving spin Hamiltonians employing full spatial and spin symmetry adaptation and we illustrate this technique by solving the exchange Hamiltonian of the Cu6Fe8 system. Treating the anisotropy Hamiltonian as perturbation, we compute the D$_M$ and E$_M$ values for various eigenstates of the exchange Hamiltonian. Since, the dipolar contribution to the magnetic anisotropy is negligibly small, we calculate the molecular anisotropy from the single-ion anisotropies of the metal centers. We have studied the variation of D$_M$ and E$_M$ by rotating the single-ion anisotropies in the case of Mn12Ac and Fe8 SMMs in ground and few low-lying excited states of the exchange Hamiltonian. In both the systems, we find that the molecular anisotropy changes drastically when the single-ion anisotropies are rotated. While in Mn12Ac SMM $D_M$ values depend strongly on the spin of the eigenstate, it is almost independent of the spin of the eigenstate in Fe8 SMM. We also find that the $D_M$ value is almost insensitive to the orientation of the anisotropy of the core Mn(IV) ions. The dependence of $D_M$ on the energy gap between the ground and the excited states in both the systems has also been studied by using different sets of exchange constants.

• # Author Affiliations

1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012
2. Department of Physics, Indian Institute of Science, Bangalore 560 012
3. Center for High Energy Physics, Indian Institute of Science, Bangalore 560 012

• # Journal of Chemical Sciences

Current Issue
Volume 131 | Issue 4
April 2019