MAGNETISM OF HEXAGONAL 3D TRANSITION-METALS

The magnetic and mechanical equations of state and the total energy as functions of both magnetic moment and atomic volume have been self-consistently calculated using the linear muffin-tin orbital method within the fixed-spin-moment scheme for all 3d transition metals from Sc to Ni in a hexagonal structure. At zero pressure, Co and Ni ferromagnetic high-spin phases are found to be stable. Cr is found to be ferromagnetic with a very small magnetic moment that increases slowly and gradually with atomic volume. Mn and Fe are predicted to be metamagnetic; however, for Fe a stable high-spin ferromagnetic phase at rather low negative internal pressure is found. The light 3d transition metals (Sc, Ti, V) become magnetic only at very large lattice expansions. The electronic structure, the densities of states, and the total energies are discussed for the phases that may probably be produced by molecular-beam epitaxy. © 1990 The American Physical Society.