Entwicklung einer empirischen pseudopotential Methode zur Behandlung magnetischer Halbleiter-Nanostrukturen

我们设想开发一种方法，能够解决半导体纳米结构中磁中心的物理问题。这些方法将是原子化的，将能够在数千到100万个原子的多体组态-相互作用水平上处理激发，如光学过程和隧道效应。该方法将基于密度泛函理论和GW近似构造的经验赝势。为了避免过于笼统，我们首先将重点放在III-V半导体中的锰杂质。这种材料体系是实现基于自旋的纳米器件(利用量子自旋而不是电荷)的一个很有前途的候选者。然而，该方法将是通用的，并可用于处理大多数类型的杂质/缺陷/掺杂。我们的开发将分两个不同的步骤完成，并伴随着开发的不同阶段的应用。第一步是将自旋极化效应纳入我们现有的方法。在第二步中，我们将开发一个新的工具来计算磁性材料中的激发。我们将在开发任务和方法应用之间实现工作量平衡。

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.