期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 15, 页码 3400-3403出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.3400
关键词
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We report first-principles all-electron density-functional-based studies of the electronic structure, magnetic ordering, and anisotropy for the V-15 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 Dart of the magnetization curve.
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