Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies

In all but the simplest crystal structures, the identification of all relevant interactions between magnetic sites as well as the setup of magnetic model spaces, which are necessary for modeling macroscopic magnetism, are tedious and error-prone tasks. Here, we present a procedure to generate magnet...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-10, Vol.18 (40), p.28262-28273
Main Authors: Dresselhaus, Thomas, Eusterwiemann, Steffen, Matuschek, David R, Daniliuc, Constantin G, Janka, Oliver, Pöttgen, Rainer, Studer, Armido, Neugebauer, Johannes
Format: Article
Language:English
Subjects:
Constants
Crystal structure
Hamiltonian functions
Impact analysis
Magnetic permeability
Magnetic susceptibility
Modelling
Radicals
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Summary:In all but the simplest crystal structures, the identification of all relevant interactions between magnetic sites as well as the setup of magnetic model spaces, which are necessary for modeling macroscopic magnetism, are tedious and error-prone tasks. Here, we present a procedure to generate magnetic susceptibility versus temperature curves using only a crystal structure as input. The procedure, which is based on the first-principles bottom-up approach [Deumal et al., J. Phys. Chem. A, 2002, 106, 1299], is designed in a way to require as little user interference as possible. We employ quantum chemical calculations to parametrize a Heisenberg Hamiltonian, which is set up and diagonalized for different magnetic model spaces to ensure convergence of the model. We apply the procedure to several 6-oxo-verdazyl radical structures, including newly synthesized compounds, and compare the results to data we obtained from magnetic susceptibility measurements as well as published data to further benchmark our procedure. Furthermore, the different impact of certain dominating coupling constants is systematically analyzed.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp05875b