Electronic structure, magnetic, and Fermi-surface properties ofUPd2Al3

The electronic structure of the antiferromagnetic heavy-fermion superconductor ${\mathrm{UPd}}_2$ ${\mathrm{Al}}_3$ is determined by means of self-consistent density-functional calculations in the local approximation treating the U 5f states as band states. The magnetic moment is obtained in agreement with experiment as well as the observed magnetocrystalline anisotropy. State densities and the effects of hybridization and of different magnetic configurations are discussed in detail. The Fermi surface is determined and illustrated; it is compared with recent de Haas–van Alphen measurements and is found to explain the data satisfactorily.