Electronic structure and x-ray magnetic circular dichroism in cr-doped topological insulator bi2se3

We have studied the structural, electronic, and magnetic properties of the Cr-doped topological insulator Bi2Se3 within the density functional theory using the generalized gradient approximation in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The X-ray absorption spectra and X-ray magnetic circular dichroism at the Cr K and L-2,L-3 edges have been investigated theoretically from the first principles. The calculated results are in good agreement with the experimental data. The complex fine structure of the Cr L-2,L-3 X-ray absorption spectra in Cr-doped Bi2Se3 has been found to be not compatible with a Cr2+ valency state. Its interpretation demands a mixed valent state.

Automated summary

In this study, the structural, electronic, and magnetic properties of Cr-doped topological insulator Bi2Se3 were investigated using density functional theory and the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method with the generalized gradient approximation. The X-ray absorption spectra and X-ray magnetic circular dichroism at the Cr K and L-2, L-3 edges were theoretically studied from first principles. The calculated results were found to be consistent with experimental data. The complex fine structure of the Cr L-2, L-3 X-ray absorption spectra in Cr-doped Bi2Se3 was interpreted as a mixed valent state rather than a Cr2+ valency state.