Abstract
Local spin-density functional calculations using the ASW-method were carried out for hcp-Fe at different volumes. They give a non-magnetic ground-state, but at an expanded lattice an antiferromagnetic state appears followed by a high-spin ferromagnetic state. The latter is metastable with vanishing pressure. The band-structure shows this high-spin-state to be a case of strong magnetism. Our findings seem to be experimentally realized by epitaxially grown hcp-Fe on Ru-substrates.
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