First Principles Investigation of MCD Spectra and Sum Rules for Fe Overlayers on Cr(001) and Al(001)

초록

Results of first principles of the X-ray magnetic circular dichroism (MCD) spectra and orbital magnetic moment of Fe overlayers on antiferromagnetic Cr(1Fe/Cr(001)) and nonmagnetic Al(1Fe(Al(001)) are presented. We employed the all-electron full-potential linearized plane wave(FLAPW)method based on the local spin density approximation(LSDA) for the first principles calculations. The calculated MCD spectra of Fe overlayers in these systems are compared with each other and also compared with those of Fe(001) surface and bulk-like Fe. Validity of the MCD sum rules derived from a single ion model is examined with the present results. The orbital magnetic moments of the Fe overlayers in 1Fe/Cr(001) and 1Fe/Al(001) are calculated to have almost same value 0.110 and 0.107 Bohr magneton, respectively. Compared with other Fe systems, orbital magnetic moments are found to be very sensitive to geometrical environment of the systems.