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First-Principles Calculations Applied to Molecular Magnetism

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After a general introduction into the field of molecular magnets the discussion focuses on their most important representatives: single-molecule magnets incorporating transition metal ions. We overview traditional model approaches for the phenomenological description of such systems and outline some ways used to parameterize the corresponding models from first-principle calculations. In particular we discuss Heisenberg exchange parameters and magnetic anisotropy constants of some single-molecule magnets and layered magnetic materials obtained from density-functional theory calculations. The paper is concluded by giving an outlook of some possible research trends in the field.
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Keywords: DENSITY FUNCTIONAL THEORY (DFT); LAYERED HYBRID MATERIALS; MAGNETIC ANISOTROPY; MAGNETIC EXCHANGE; MAGNETIC INTERACTION; MOLECULAR MAGNETISM; NANOMAGNETS; ORGANIC-INORGANIC LAYERED MATERIALS; SINGLE MOLECULE MAGNETS; SPIN HAMILTONIAN; SPIN-ORBIT INTERACTION

Document Type: Review Article

Publication date: February 1, 2006

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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