Entwicklung einer empirischen pseudopotential Methode zur Behandlung magnetischer Halbleiter-Nanostrukturen

我们设想开发一种能够解决半导体纳米结构中磁中心物理问题的方法。该方法将是原子的，并将能够处理激发，如光学过程和隧道在多体组态相互作用的水平上为数千至一百万个原子。所开发的方法将是基于经验赝势构造的密度泛函理论和GW近似的帮助下。为了避免过度的一般性，我们将首先关注III-V族半导体中的Mn杂质。这种材料系统是实现基于自旋的纳米级器件（其中利用量子自旋，而不是电荷）的一个有希望的候选者。然而，该方法将是通用的，并且可以用于处理大多数类型的杂质/缺陷/掺杂剂。我们的开发将分两个不同的步骤进行，并在开发的不同阶段进行应用。第一步是将自旋极化效应纳入我们现有的方法中。在第二步中，我们将开发一种新的工具，用于计算磁性材料中的激励。我们将在开发任务和方法学应用之间保持平衡。

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.