Magnetic interactions in Cu-containing heterospin polymer
arXiv:cond-mat/0506281
Abstract
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).
12 pages, 6 figures, to be published in Phase Transitions as Proceedings of the SDHS'04 conference (Duisburg, Nov 2004); uses gPHT2e.cls
References in corpus (6)
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Selfconsistent order-N density-functional calculations for very large systems
- Numerical atomic orbitals for linear scaling
- Analysis of atomic-orbital basis sets from the projection of plane-wave results
- Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules