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 e mployed in our study, the full-potential augmented plane-wave (FLAPW) metho d, in which the spin-orbit interaction was recently implemented, and the re lativistic, non-full-potential, augmented-spherical-wave method. To scrutin ize the relativistic implementation of the FLAPW method, we compare the spi n and orbital moments on each atom, as well as the magneto-optical Kerr spe ctra, as calculated with both methods. The computed quantities are remarkab ly consistent. With the FLAPW method we further investigate the magnetocrys talline anisotropy energy, the x-ray magnetic circular dichroism at the ura nium M-4.5 edge, the equilibrium lattice volume, and the bulk modulus. The magnetocrystalline anisotropy energy is computed to be huge, 34 meV per for mula unit. The calculated uranium moments exhibit an Ising-like behavior-th ey almost vanish when the magnetization direction is forced to lie in the u ranium planes. The origin of this behavior is analyzed. The calculated opti cal 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.