Dresden 2014 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 33: Quantum information systems I (with HL/TT)
MA 33.2: Vortrag
Mittwoch, 2. April 2014, 15:15–15:30, POT 006
Large-scale density functional theory study of localization of donor electrons in phosphorus-doped silicon — •Pengxiang Xu1, Elias Rabel2, Wei Zhang1, Riccardo Mazzarello1, Rudolf Zeller2, and Stefan Blügel2 — 1Institute for Theoretical Solid State Physics, RWTH Aachen, 52074 Aachen, Germany — 2Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
The spin of an electron bound to a Phosphorus impurity in lightly Phosphorus-doped Silicon is a promising system for the realization of a spin quantum bit. By using two highly scalable density functional theory codes, KKRnano and QUICKSTEP, we investigate the structural and electronic properties of large models of P-doped Si containing up to 104 atoms, focusing in particular on those properties which are relevant to their application as spin qubits.
Computation of the electronic structure of a P impurity as a function of the isotropic doping fraction enable us to determine the doping potential, the doping density and the exchange interaction between donor electrons up to inter-impurity distances of approximately six nanometers.
Our density functional calculations reveal details in the density and potential distribution of the dopants, which are not evident in calculations that do not include explicit treatment of the P donor atom and the relaxation of the crystal lattice.