Electronic structure of the cubic Laves phase of γ-CeAl2

The electronic structure of the cubic Laves phase of γ-CeAl2 is performed by means of a self-consistent first-principles pseudopotential model which includes the Coulomb correlation (Cc) effects within the band Hamiltonian. The electronic structure without the pseudopotential is also calculated and both results are compared. The wave functions are determined of the electronic states with 4f character and their couplings with other extended states. The main features of the electronic structure of this Ce alloy consist in the existence of peaks corresponding to the different 4f configurations and the complex location of the occupied 4f bands (approximately 2.7 eV below the Fermi level). All these characteristics are quantitatively determined and are in good agreement with previous theoretical and experimental results. (author)