Twin domains are naturally present in the topological insulator Bi2Se3 and strongly affect its properties. While studies of their behavior in an otherwise ideal Bi2Se3 structure exist, little is known about their possible interaction with other defects. Extra information is needed, especially for the case of an artificial perturbation of topological insulator states by magnetic doping, which has attracted a lot of attention recently. Employing ab initio calculations based on a layered Green's function formalism, we study the interaction between twin planes in Bi2Se3. We show the influence of various magnetic and nonmagnetic chemical defects on the twin plane formation energy and discuss the related modification of their distribution. Furthermore, we examine the change of the dopants' magnetic properties at sites in the vicinity of a twin plane, and the dopants' preference to occupy such sites. Our results suggest that twin planes repel each other at least over a vertical distance of 3-4 nm. However, in the presence of magnetic Mn or Fe defects, a close twin plane placement is preferred. Furthermore, calculated twin plane formation energies indicate that in this situation their formation becomes suppressed. Finally, we discuss the influence of twin planes on the surface band gap.

Department of Condensed Matter Physics Faculty of Mathematics and Physics Charles University Ke Karlovu 5 121 16 Praha 2 Czech Republic

Institute of Physics Academy of Science of the Czech Republic Na Slovance 2 182 21 Praha 8 Czech Republic

Institute of Solid State and Materials Physics Technical University of Dresden 01062 Dresden Germany

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Editorial for the Special Issue on Computational Quantum Physics and Chemistry of Nanomaterials