Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations

J. Kuneš, P. Novák, M. Diviš, P. M. Oppeneer
2001 Physical Review B (Condensed Matter)  
We present a first-principles investigation of the electronic properties of the intermetallic uranium compound URhAl. Two band-structure methods are employed in our study, the full-potential augmented plane-wave ͑FLAPW͒ method, in which the spin-orbit interaction was recently implemented, and the relativistic, non-fullpotential, 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
more » ... tom, 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 Isinglike 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 5 f 's in URhAl.
doi:10.1103/physrevb.63.205111 fatcat:kihaz4gpsje5nihtmdpfgsoaxi