Calculated magnetic X-ray circular dichroism of half-metal CrO2N. Baadji1, 2, M. Alouani1 and H. Dreyssé1
1 Institut de Physique et de Chimie des Matériaux de Strasbourg (IPCMS), UMR 7504 CNRS-ULP 23 rue du Loess, 67034 Strasbourg, France, EU
2 School of Physics and CRANN, Trinity College - Dublin 2, Ireland, EU
received 27 February 2009; accepted in final form 2 July 2009; published July 2009
published online 29 July 2009
In a non-polar geometry for non-cubic ferromagnetic materials, it is shown that the X-ray absorption dichroism spectrum is composed of a non-magnetic contribution (natural dichroism) emanating from the reduced crystal symmetry and a magnetic contribution from spin-orbit coupling and spin polarization. Their computation at the L2, 3 edges of the half-metal CrO2 chromium site, illustrate the good agreement with experiment. This is found only when both dichroic contributions are taken into account. Moreover, X-ray magnetic dichroism sum rules can be applied directly to extract the spin and orbital magnetic moments only after removing the natural dichroism from the full spectrum.
71.15.Ap - Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).
71.20.-b - Electron density of states and band structure of crystalline solids.
71.20.Eh - Rare earth metals and alloys.
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