Theory Department
Max Planck Institute of Microstructure Physics
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Antonov, V. N., Bekenov, L. V., Uba, S., Ernst, A.

Electronic structure and x-ray magnetic circular dichroism in Mn-doped topological insulators Bi2Se3 and Bi2Te3
Physical Review B 96, (22),pp 224434/1-12 (2017)
We studied the structural, electronic, and magnetic properties of Mn-doped topological insulators Bi2Se3 and Bi22Te3 within the density-functional theory (DFT) using the generalized gradient approximation (GGA) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The x-ray absorption spectra (XAS) and x-ray magnetic circular dichroism at the Mn K and L2,3 edges were investigated theoretically from first principles. The calculated results are in good agreement with experimental data. The complex fine structure of the Mn L2,3 XAS in Mn-doped Bi2Se3 and Bi2Te3 was found to be not compatible with a pure Mn3+ valency state. Its interpretation demands mixed valent states. The theoretically calculated x-ray emission spectra at the Mn K and L2,3 edges are also presented and analyzed.

TH-2017-39