Ab initio calculated X-ray magnetic circular dichroism of Sr2CrReO6G. Vaitheeswaran1, V. Kanchana1, M. Alouani2 and A. Delin1
1 Department of Materials Science and Engineering, Royal Institute of Technology (KTH) Brinellvägen 23, 10044 Stockholm, Sweden, EU
2 Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), UMR 7504 CNRS-ULP 23 rue du Loess, 67034 Strasbourg Cedex, France, EU
received 24 June 2008; accepted in final form 3 October 2008; published November 2008
published online 10 November 2008
Ab initio calculated X-ray absorption and X-ray magnetic circular dichroism (XMCD) spectra at the Cr and Re L2, 3 edges for the double perovskite Sr2CrReO6 are compared with experiment. The main features of the experimental spectra are reproduced by the calculations, however, the amplitudes of several structures are significantly over- or underestimated. The calculated spin and orbital magnetic moments for Cr and Re agree with those obtained by means of XMCD sum rules, except for the Cr orbital moment, illustrating that numerical uncertainties can be large for small moments. It is also argued that the Re moments are induced and not intrinsic.
71.70.Ej - Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect.
71.15.Ap - Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).
77.84.Bw - Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
© EPLA 2008