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Computing magnetic anisotropy constants of single molecule magnets

Ramasesha, S and Sahoo, Shaon and Raghunathan, Rajamani and Sen, Diptiman (2009) Computing magnetic anisotropy constants of single molecule magnets. In: Proceedings of the Indian Academy of Sciences - Chemical Sciences, 121 (5). pp. 823-837.

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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 Fe-8 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 Fe-8 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.

Item Type: Journal Article
Additional Information: copyright of this article belongs to Indian Academy of Sciences.
Keywords: Single molecule magnets;single-ion anisotropy;anisotropy parameters.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Physical & Mathematical Sciences > Centre for High Energy Physics
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 15 Jan 2010 07:53
Last Modified: 19 Sep 2010 05:53
URI: http://eprints.iisc.ernet.in/id/eprint/25153

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