Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations -: art. no. 205111

We present a first-principles investigation of the electronic properties of the intermetallic uranium compound URhA1. Two band-structure methods are employed in our study, the full-potential augmented plane-wave (FLAPW) method, in which the spin-orbit interaction was recently implemented, and the relativistic, non-full-potential, augmented-spherical-wave method. To scrutinize the relativistic implementation of the FLAPW method, we compare the spin and orbital moments on each atom, as well as the magneto-optical Kerr spectra, as calculated with both methods. The computed quantities are remarkably consistent. With the FLAPW method we further investigate the magnetocrystalline anisotropy energy, the x-ray magnetic circular dichroism at the uranium M-4.5 edge, the equilibrium lattice volume, and the bulk modulus. The magnetocrystalline anisotropy energy is computed to be huge, 34 meV per formula unit. The calculated uranium moments exhibit an Ising-like behavior-they almost vanish when the magnetization direction is forced to lie in the uranium planes. The origin of this behavior is analyzed. The calculated optical and magneto-optical spectra, and also the equilibrium lattice parameter and bulk modulus, are found to compare well to the available experimental data, which emphasizes the itinerant character of the 5f's in URhA1.