Magnetism and crystal structure of Laves phase compounds

Abstract

To investigate the magnetism and the stability of the crystal structure of the Laves phase compounds AB2, the total energy was systematically calculated by the LMTO method within the framework of the LDS approximation. For the non-magnetic compounds the crystal structure is determined by the B atom: the stable structure is the C15 structure when the B atom is Cr, Co or Ni(Mo, Rh or Pd) and the C14 structure when the B atom is Mn or Fe (Tc or Ru). In the Fe Laves phase compounds AFe2 the electronic structures change slightly with a change in the lattice spacing, thus inducing a varied magnetic behaviour. The theoretical predictions about the stability of the crystal structure and the magnetism are in good agreement with the experimental results.