Spin and Orbital Polarized Relativistic Multiple Scattering Theory

SPIN AND ORBITAL POLARIZED RELATIVISTIC MULTIPLE SCATTERING THEORY 

Institute for Physical Chemistry University of Munich, Theresienstr. 37 D-80333 Miinchen, Germany 

For a d-electron system i.e. for the case that orbital magnetism is primarily due to an open d-electron shell, Brooks OP-term takes the form 

This term describes a shift in energy by Acim rn, for an orbital with quantum numbers I — 2, mi and that is proportional to the average orbital angular momentum (/z) for the TOj-spin subsystem and the so-called Racah parameters Bm, that in turn can be represented by the Coulomb integrals and The operator that corresponds to this energy shift is given by 

SPR-KKR can. straightforwardly be combined with the CPA alloy theory to deal with disordered alloys. 

In summary, the OP-term introduced by Brooks and coworkers has been transferred to a corresponding potential term in the Dirac equation. As it is demonstrated this approach allows to account for the enhancement of the spin-orbit induced orbital magnetic moments and related phenomena for ordered alloys as well as disordered systems by a corresponding extension of the SPR-KKR-CPA method. 

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Ebert, H., and Battocletti, M., 1996, Spin and orbital polarized relativistic multiple scattering theory - with applications to Fe, Co, Ni and Fe cCoi- c , Solid State Commun. 98 785. 

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