2001/03/06 by Jens Kortus, C. Stephen Hellberg, Mark R. Pederson · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Magnetism in coordination complexes #Organic and Molecular Conductors Research #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.86.3400
published as Phys. Rev. Lett. 86, 3400 (2001) · 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001 (previous version was an older version of the paper)
arxiv created 2001/03/06 · openalex publication_date 2001/04/09 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We report first-principles all-electron density-functional-based studies of the electronic structure, magnetic ordering, and anisotropy for the V15 molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with five antiferromagnetic and one ferromagnetic exchange couplings. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin S = 1/2 ground state and low-lying S = 3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.