Self-interaction-corrected relativistic theory of magnetic scattering of x rays:  Application to praseodymium

Abstract

A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction vertex. In order to calculate the cross section reliably an accurate description of the electronic states in the material under investigation is required and this is provided by the density functional theory employing the local spin density approximation combined with the self-interaction corrections. The magnetic x-ray resonant scattering theory has been implemented in the framework of the relativistic spin-polarized linear muffin tin orbital with atomic sphere approximation band structure calculation method. The theory is illustrated with an application to ferromagnetic praseodymium. It is shown that the theory quantitatively reproduces the dependence on the spin and orbital magnetic moments originally predicted qualitatively [Blume, J. Appl. Phys. 57, 3615 (1985)] and yields results that can be compared directly with experiment.

Chapter 241 The Dual, Localized or Band‐Like, Character of the 4f‐States

“…Also the nature of the multiplet structure tells us about the valence, as do Fermiology measurements, by providing information on the number of f-states contributing to the Fermi surface. Finally, MXRS has the potential to determine the valence as well as to provide information on the symmetry of the localized states (Arola et al, 2004).…”

“…The four-component nature of the wavefunctions and the fact that neither spin nor orbital angular momentum are conserved separately presents some added technical difficulty, but this can be overcome using well-known techniques (Strange et al, 1984). The formal first-principles theory of MXRS, for materials with translational periodicity, is based on the fully relativistic spin-polarized SIC-LSD method in conjunction with second-order time-dependent perturbation theory (Arola et al, 2004).…”

Self-interaction-corrected local spin density theory of5felectron localization in actinides

“…The magnetic order is dictated by the order imposed on the localized f states, and the paramagnetic and ferromagnetic and/or antiferromagnetic scenarios are implemented by considering the initial localized f manifold to be either non-spin-polarized or spin polarized in appropriate spatial arrangements. 48 During iteration to self-consistency, the Wannier states may change, however, roughly retaining their overall characteristics ͑exceptions occur close to delo-calization͒.…”

Electronic structure, magnetic ordering and X-ray magnetic circular dichroism in La_{1-x}Pr_{x}Co_{2}P_{2} phosphides

“…It is well known that the LSDA fails to describe the electronic structure and properties of the systems in which the interaction among the electrons is strong. In recent years, more advanced methods of electronic structure determination such as the LSDA plus self-interaction corrections (SIC-LSDA) [29,47], the…”