X-ray magnetic dichroism in (Zn,Mn)O diluted magnetic semiconductors: First-principles calculations

The electronic structure of (Zn,Mn)O diluted magnetic semiconductors was investigated theoretically from first principles by using the fully-relativistic Dirac linear muffin-tin orbital band structure method with the local spin-density approximation (LSDA) and the LSDA+ U approach. The X-ray magnetic circular dichroism (XMCD) spectra at the Mn, Zn, and O K and Mn L 2,3 edges were investigated theoretically from first principles. The origin of the XMCD spectra in these compounds was examined. The effect of oxygen vacancy atoms was found to be crucial for the X-ray magnetic dichroism at the Mn L 2,3 edges. The calculated results are compared with available experimental data.