Computational design and evaluation of spintronics materials

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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.