Electronic structure and magnetic properties of CeAl₂

Self-consistent electronic energy band calculations have been performed utilizing the LMTO method for CeAl₂ in assumed paramagnetic, induced ferromagnetic, and antiferromagnetic states. The paramagnetic Ce f band is roughly 1 eV wide and is located primarily above the Fermi energy with a leading edge extending down and producing a very high density of states at the Fermi energy. The induced ferromagnetic calculation shows large enhancement of the field but appears to decay when the field is removed. We have approximated the observed antiferromagnetic structure by the simple two sublattice form which does not enlarge the unit cell. The f level density of states is sharply narrowed in this state. Further, the state is self-consistently stable; after the fictitious driving field is removed, it does not decay away and results in a moment of 0.88 μB in good agreement with the neutron results of Barbara et al.