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DFT studies of the molecular nanomagnet Fe 8 and the V 15 spin system |
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| Authors: | J Kortus MR Pederson CS Hellberg SN Khanna |
| Institution: | (1) Center for Computational Materials Science, Naval Research Laboratory, Washington DC 20375-5000, USA, US;(2) Department of Physics, Virginia Commonwealth University, Richmond, VA 23284-2000, USA, US |
| Abstract: | Based on first-principles all-electron density-functional calculations we report the electronic structure and magnetic ordering of the molecular magnet Fe8 and the V15 spin system. The ferrimagnetic ordering with total spin S = 10 of the eight iron atoms in the Fe8 cluster agrees well with experimental results from polarized neutron data. In comparison the low spin system V15 shows a spin S = 1/2 ground state which is also found from our calculations. Received 30 October 2000 |
| Keywords: | PACS 75 50 Xx Molecular magnets – 71 24 +q Electronic structure of clusters and nanoparticles |
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