J. Kunes et al., Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations - art. no. 205111, PHYS REV B, 6320(20), 2001, pp. 5111
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.