First principles study of electronic structure of CeNi4Cu

The results of the electronic structure investigation of CeNi4Cu with the hexagonal CaCu5-type structure have been presented. The results show domination of the 3d electronic states of Ni below the Fermi energy as well as the participation of 3d electronic states of Cu in the density of states in the energy region from −5 eV to −1 eV. The itinerant electrons of Ni and Cu are found to play a significant role in increase of the degree of hybridisation of Ce 4f with Ni 3d bands at the Fermi level. The hybridisation effects in valence band of CeNi4Cu are discussed. The calculated value of electronic specific-heat coefficient does not suggest a heavy-fermion behaviour in the studied system.