# Regensburg 2016 – wissenschaftliches Programm

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# HL: Fachverband Halbleiterphysik

## HL 73: Heterostructures and Interfaces (Joint session of HL and O, organized by HL)

### HL 73.12: Vortrag

### Donnerstag, 10. März 2016, 12:45–13:00, H17

*Ab initio*** Anderson localisation in Si:P** — •Edoardo G. Carnio^{1}, Nicholas D. M. Hine^{1}, David Quigley^{1,2}, 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 phosphorus-doped silicon (Si:P) when the density of the dopants is increased. Our strategy consists in using ONETEP, an implementation of linear scaling DFT, to model an effective potential between the P atoms, which is used in a Monte Carlo simulation to randomly distribute the impurities in the host material. We then combine these spatial configurations with the DFT data into an effective tight-binding Hamiltonian for a system of Si:P close to the critical concentration of the MIT. In this way we characterise the MIT in Si:P including the *ab initio* determined possible spatial correlations in P and the electronic interactions between the donated electrons. The extent of the resulting electronic states is characterised by the participation numbers and their scaling.