The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel setting of S=1/2 spins of Cu(II) ions to those of organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominanty antiferromagnetic, and its magnitude estimated to be 67 inv.cm. This preference is discussed in terms of calculated electronic properties (densities of states, molecular orbitals).
@article{arxiv.cond-mat/0506281,
title = {Magnetic interactions in Cu-containing heterospin polymer},
author = {A. V. Postnikov and A. V. Galakhov and S. Bluegel},
journal= {arXiv preprint arXiv:cond-mat/0506281},
year = {2007}
}
Comments
12 pages, 6 figures, to be published in Phase Transitions as Proceedings of the SDHS'04 conference (Duisburg, Nov 2004); uses gPHT2e.cls