Electronic structure and X-ray magnetic circular dichroism of CrO$_2$

TL;DR

This paper presents a comprehensive theoretical analysis of the electronic structure and magnetic properties of CrO₂, including calculations of magnetic moments and XMCD spectra, aligning well with experimental data.

Contribution

The study provides detailed relativistic calculations of CrO₂'s electronic and magnetic properties, including XMCD spectra, confirming experimental observations and elucidating the easy axis of magnetization.

Findings

CrO₂ favors the [001] magnetization axis.

Calculated magnetic moments agree with experiments.

XMCD spectra match experimental results.

Abstract

A detailed theoretical study on the electronic structure and magnetic properties of half-metallic ferromagnet CrO$_2$ was carried out by means of relativistic full-potential linear muffin-tin orbital method within the generalized gradient approximation (GGA) to the exchange correlation potential. Our calculation favours the [001] magnetization axis to be the easy axis of magnetization when compared to the [100] axis which is in agreement with the experiments. The calculated spin and orbital magnetic moments of Cr agrees well with the experimental and other theoretical works. The Cr L$_{2,3}$ x-ray absorption and x-ray magnetic circular dichroism (XMCD) spectra were calculated for both the quantization axis and compared with the experiment. In addition the oxygen K edge and XMCD spectra were also calculated which compares well with the experiments. The XMCD sum rules were used to compute the spin and orbital magnetic moments and results agree quite well with the direct calculation.