https://doi.org/10.1007/s100530170086
DFT studies of the molecular nanomagnet Fe8 and the V15 spin system
Electronic structure and magnetic ordering
1
Center for Computational Materials Science,
Naval Research Laboratory, Washington DC 20375-5000, USA
2
Department of Physics, Virginia Commonwealth University,
Richmond, VA 23284-2000, USA
Corresponding author: a kortus@dave.nrl.navy.mil
Received:
30
October
2000
Published online: 15 September 2001
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.
PACS: 75.50.Xx – Molecular magnets / 71.24.+q – Electronic structure of clusters and nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
