First principles investigation of the validity and range of applicability of the x-ray magnetic circular dichroism sum rule

Ruqian Wu; Dingsheng Wang; A. J. Freeman

doi:10.1103/PhysRevLett.71.3581

First principles investigation of the validity and range of applicability of the x-ray magnetic circular dichroism sum rule

Ruqian Wu, Dingsheng Wang, and A. J. Freeman

Phys. Rev. Lett. 71, 3581 – Published 22 November 1993

Abstract

X-ray magnetic circular dichroism (MCD) spectra and orbital angular momentum, 〈 $L_{z}$ 〉, for transition metal bulk and surfaces were studied for both ground state and core hole excitations using a highly precise local density approach. For Fe(001), we predict a double peak structure in both the MCD and total absorption spectra and a strong enhancement of 〈 $I_{z}$ 〉. Surprisingly, the MCD orbital sum rule is found to be valid to within (5–10)%. Finally, the results suggest possible solutions to several problems faced in applying the MCD sum rule to measure 〈 $L_{z}$ 〉.

Received 28 May 1993

DOI:https://doi.org/10.1103/PhysRevLett.71.3581

Authors & Affiliations

Ruqian Wu, Dingsheng Wang, and A. J. Freeman

Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208
Institute of Physics, Academia Sinica, Beijing 100 080, People’s Republic of China
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439