Entwicklung einer empirischen pseudopotential Methode zur Behandlung magnetischer Halbleiter-Nanostrukturen

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We envision to develop a methodology able to address the physics of magnetic centers in semiconductor nanostructures. The methods will be atomistic and will be able to treat excitations such as optical processes and tunneling at the many-body configuration-interaction level for thousands up to one million atoms. The developed method will be based on empirical pseudopotentials constructed with the help of density functional theory and the GW approximation. To avoid excessive generality, we will initially focus on Mn impurities in III-V semiconductors. This material system is one promising candidate for the realization of a spin-based nanoscale device (where the quantum spin is utilized, instead of the charge). However, the method will be general and can be used to to treat most types of impurities/defects/dopants. Our developments will be done in two distinct steps accompanied by applications during the different stages of the development . First step is to include spin-polarization effects into our existing methodology. In the second step we will develop a new tool for the calculation of excitation in magnetic materials. We will have a balanced work load between development tasks and application of the methodology.