Computational design and evaluation of spintronics materials

进行大规模的第一性原理模拟，我们将研究复杂的材料，如稀磁半导体（DMS）和过渡金属氧化物适用于先进的自旋电子器件。我们的重点将是缺陷，接口和其他非周期性结构，需要巨大的真实空间的超细胞为他们的现实描述。在界面性质研究的基础上，我们的目标是设计实用的磁性隧道结，以实现环境可持续的纳米自旋电子学。为了实现这些目标，我们计划扩展现有的第一性原理计算代码。

Performing large-scale first-principles simulations, we will investigate complex materials such as dilute magnetic semiconductors (DMS) and transition metal oxides suitable for advanced spintronic devices. Our focus will be on defects, interfaces and other nonperiodic stnjctures requiring huge real-space supercells for their realistic description. On the basis of investigations of interface properties we aim at designing practical magnetic tunneling junctions for realizing environmentally sustainable nano-spintronics. To enable these goals we plan to extend our existing first-principles calculation code.