Electronic structure and magnetic properties of Dy-doped Bi2Te3

Abstract

The electronic and magnetic character, and the magnetic anisotropy in practically important magnetic materials containing the rare earth elements are investigated making use of the correlated band theory implemented as a combination of the relativistic density functional theory with the Anderson impurity model (DFT+U+HIA). First, we demonstrate that DFT+U+HIA provides a good description of the electronic structure, spin and orbital magnetic moments, and the magnetic anisotropy for SmCo5 magnet with 4f5-like Sm3+ shell. Further, the method is applied to theoretical investigation of Dy-doped Bi2Te3 topological insulator. For both ferro- and anti-ferromagnetic Dy-planes in Bi2Te3 we found the in-gap flat f-bands located at the top of the valence band of Bi2Te3. The positive uniaxial MAE is predicted for (DyxBi1−x)2Te3 with x = 0.33. The experimental resonant photoemission spectra are well reproduced by the calculations. These studies can be important to explore the potential use of rare-earth doped topological insulators in the low-power spintronic devises.