Multiple-scattering theory of x-ray magnetic circular dichroism: Implementation and results for the iron {ital K} edge

Journal Article · Sun Sep 01 04:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.7334· OSTI ID:383179

Brouder, C ^[1]; Alouani, M ^[2]; Bennemann, K H ^[3]

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1. Laboratoire de Mineralogie-Cristallographie, CNRS URA9, Universites Paris 6 et 7, 4 place Jussieu, 75252 Paris Cedex 05 (France)
2. Department of Physics, The Ohio State University, Columbus, Ohio 43210 (United States)
3. Institut fuer Theoretische Physik, Arnimallee 14, D-14195 Berlin (Germany)

An implementation of the multiple-scattering approach to x-ray magnetic circular dichroism (XMCD) in {ital K} edge x-ray absorption spectroscopy is presented. The convergence problems due to the cluster size and the relativistic corrections are solved using an expansion of the Dirac Green function for complex energies up to second order in 1/{ital c}. The Fermi energy is dealt with via a complex plane integration. Numerical methods used to obtain the semirelativistic Green function in the whole complex plane are explained. We present a calculation of the magnetic circular dichroism at the {ital K} edge of bcc iron including the core hole effect. A good agreement is found at high energy. The physical origins of the XMCD spectrum near the edge and far from the edge are analyzed. The influence of the core hole, the possibility of a multiple-scattering expansion, and the relation of XMCD with the spin polarized density of states are discussed. A simple interpretation of XMCD at the {ital K} edge is presented in terms of a rigid-band model. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 383179
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 10 Vol. 54; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ABSORPTION SPECTROSCOPY
BCC LATTICES
CLUSTER MODEL
GREEN FUNCTION
IRON
MAGNETIC CIRCULAR DICHROISM
MULTIPLE SCATTERING
RELATIVISTIC CORRECTIONS
X-RAY SPECTRA