Spin and orbital magnetism in 3<i>d</i>systems

Abstract

We present self-consistent linear muffin-tin orbitals calculations for the cubic systems bcc Fe (\ensuremath{\alpha}-Fe), ${\mathrm{YFe}}_{2}$, FeAl, and ${\mathrm{Fe}}_{3}$Al, and the hexagonal compounds ${\mathrm{ThFe}}_{5}$ and ${\mathrm{Fe}}_{2}$P. The spin-polarized calculations include the spin-orbit coupling and both the spin and orbital moments are reported. A simple model calculation is presented for \ensuremath{\alpha}-Fe and from this it is concluded that the low orbital moments in the presently investigated 3d systems can be understood from the symmetry-adapted wave functions of the crystal.