Fully relativistic full-potential calculations of magnetic moments in uranium monochalcogenides with the Dirac current

Abstract

We study the orbital, spin, and total magnetic moments in uranium monochalcogenides, UX where X = S, Se, and Te, using the fully relativistic full-potential calculations based on the spin density functional theory. In particular, the orbital magnetic moments are calculated with the Dirac current. We employ two methods which adopt distinctly different basis sets; one is the fully relativistic full-potential linear-combination-of-atomic-orbitals (FFLCAO) method and the other is the fully relativistic fullpotential mixed-basis (FFMB) method. Showing that the orbital magnetic moments calculated using the FFLCAO method and those calculated using the FFMB method agree very well with each other, we demonstrate that, in contrast to the conventional method, the method with the Dirac current enables us to calculate the orbital magnetic moments even if the basis set includes basis functions with no definite angular momenta, e.g., the plane waves in the FFMB method. Furthermore, it is found that the orbital magnetic moments obtained in this work are larger by nearly 0.4 μB than those obtained using the conventional method. This is crucial because the resultant differences in the total magnetic moments are about 30%. We compare the results of this work with those of previous theoretical and experimental studies. © 2010 The Physical Society of Japan.