The implications of resonant x-ray scattering data on the physics of the insulating phase of V${}_2$O${}_3$

Abstract

We have performed a quantitative analysis of recent resonant x-ray scattering experiments carried out in the antiferromagnetic phase of V${}_2$O${}_3$ by means of numerical ab-initio simulations. In order to treat magnetic effects, we have developed a method based on multiple scattering theory (MST) and a relativistic extension of the Schrödinger Equation, thereby working with the usual non relativistic 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) transition 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, {\it ie}, 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.

11 pages, 6 figures