Ab initio simulations of resonant x-ray scattering on the insulating phase of V2O3 compared with recent experiments -: art. no. 224401

We have performed a quantitative analysis of recent resonant x-ray scattering experiments carried out in the antiferromagnetic phase of V2O3 by means of numerical ab initio simulations. In order to treat magnetic effects, we have developed a method based on multiple scattering theory and a relativistic extension of the Schrodinger equation, thereby working with the usual nonrelativistic set of quantum numbers l,m,sigma for angular and spin momenta. Electric dipole-dipole (E1-E1), dipole-quadrupole (E1-E2), and quadrupole-quadrupole (E2-E2) transitions were considered altogether. We obtain satisfactory agreement with experiments, both in energy and azimuthal scans. All the main features of the V K edge Bragg-forbidden reflections with h+k+l=odd can be interpreted in terms of the antiferromagnetic ordering only, i.e., they are of magnetic origin. In particular, the ab initio simulation of the energy scan around the (1,1,1)-monoclinic reflection excludes the possibility of any symmetry reduction due to a time-reversal breaking induced by orbital ordering.