# Dresden 2017 – wissenschaftliches Programm

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

# HL: Fachverband Halbleiterphysik

## HL 25: Poster: Nitrides

### HL 25.5: Poster

### Montag, 20. März 2017, 15:00–19:00, P2-OG2

*Ab initio*** metal-insulator transition in doped silicon** — Edoardo G. Carnio^{1}, Nicholas D. M. Hine^{1}, and •Rudolf A. Römer^{1,2} — ^{1}Department of Physics, The University of Warwick, Coventry CV4 7AL, UK — ^{2}Centre for Scientific Computing, The University of Warwick, Coventry CV4 7AL, UK

The Anderson metal-insulator transition (MIT) has long been studied, but there is still no agreement on its critical exponent when comparing experiments and theory. In this work, we employ *ab initio* methods to study the MIT that occurs in sulfur-doped silicon (Si:S) when the concentration of the dopants is increased. We use linear-scaling DFT, as implemented in the ONETEP code, to study model Si:S systems at realistic concentrations (i.e. a few impurities, in a large simulation cell). We then use the resulting *ab initio* Hamiltonian to build an effective tight-binding Hamiltonian for larger systems close to the critical concentration of the MIT. We finally use multifractal finite-size scaling to characterise the MIT in Si:S, including the *ab-initio*-determined possible interactions between the donated electrons.