# Dresden 2014 – wissenschaftliches Programm

## Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

# 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 Gerstmann^{1}, Nora Jenny Vollmers^{1}, Wolf Gero Schmidt^{1}, Claudius Klein^{2}, Michael Horn-von Hoegen^{2}, Philipp Kröger^{3}, Daniel Lückermann^{3}, Herbert Pfnür^{3}, and Christoph Tegenkamp^{3} — ^{1}Department of Physics, University of Paderborn, Warburger Str. 100, 33098 Paderborn — ^{2}Center for Nanointegration CENIDE, University of Duisburg-Essen, Lotharstr. 1, 47057 Duisburg — ^{3}Institut 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.