Dresden 2014 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 42: Topological insulators (organized by O)
HL 42.5: Vortrag
Dienstag, 1. April 2014, 11:30–11:45, GER 38
Efficient full-relativistic DFT calculations for large systems: Application to Bi-related surface states — •Uwe Gerstmann1, Nora Jenny Vollmers1, Wolf Gero Schmidt1, Claudius Klein2, Michael Horn-von Hoegen2, Philipp Kröger3, Daniel Lückermann3, Herbert Pfnür3, and Christoph Tegenkamp3 — 1Department of Physics, University of Paderborn, Warburger Str. 100, 33098 Paderborn — 2Center for Nanointegration CENIDE, University of Duisburg-Essen, Lotharstr. 1, 47057 Duisburg — 3Institut for Solid State Physics, University of Hannover, Appelstr. 2, 30167 Hannover
Spin-orbit coupling is well-known to be the driving force behind ferromagnetism and can be used to control the functionality of electronic devices in spintronics. In asymmetric quantum wells and at surfaces spin-split electron gases may form and give rise to the Rashba-effect. In some cases, e.g. Bi(111) bilayers, the bandstructures are furthermore affected by k-point dependent shifts in the order of several eV. This effect may become crucial if adatoms are incorporated or adsorbed at the surface, strongly influencing the occupancy of the adatom-induced states and by this the magnetic moments and further magneto-transport properties of the resulting structures. In this work, we present an efficient pseudopotential-based method that allows a full-relativistic description of large systems containing several hundreds of atoms. The approach is used to describe the incorporation of a wide range of atomic species (3d-transition, coin-metal as well as rare-earth ions) into Bi(111) surfaces, where supercells with more than 200 atoms are needed to describe the resulting extended magnetic structures correctly.