Iv. Solovyev et al., ORIGIN OF ORBITAL MAGNETIZATION AND MAGNETOCRYSTALLINE ANISOTROPY IN TX ORDERED ALLOYS (WHERE T=FE,CO AND X=PD,PT), Physical review. B, Condensed matter, 52(18), 1995, pp. 13419-13428
We present a method to calculate the magnetic anisotropy parameters wh
ich is based on a perturbative treatment of the spin-orbit interaction
and a Green's function technique in real space. it allows us to inter
pret the magnetocrystalline anisotropy energy (MAE) in terms of intera
tomic interactions in the crystal. The method is applied to analyze or
bital magnetism and MAE in TX ordered alloys (T=Fe,Co and X=Pd,Pt). Th
e convergence of the orbital moments and MAE in real space and its rel
ation to the problems of Brillouin-zone integration and of oscillatory
behavior of MAE as a function of band filling are discussed. A compar
ison with results obtained by other methods is also given.