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

TL;DR

This study uses advanced ab-initio simulations of resonant x-ray scattering data to analyze the magnetic and electronic structure of V₂O₃'s insulating phase, confirming magnetic origin of certain reflections and excluding orbital ordering effects.

Contribution

It develops a relativistic multiple scattering theory approach to interpret resonant x-ray scattering data in V₂O₃, providing new insights into its magnetic structure without orbital ordering influence.

Findings

Resonant x-ray scattering features are of magnetic origin.

Simulation excludes symmetry reduction from orbital ordering.

Good agreement between simulations and experimental data.

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 Schr\"{o}dinger 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.