Dresden 2017 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 16: Computational Materials Modelling - Novel Materials
MM 16.3: Talk
Monday, March 20, 2017, 16:15–16:30, IFW B
High Throughput searching for new topological materials — •Zeying Zhang1,2, Yugui Yao2, and Hongbin Zhang1 — 1Institute of Materials Science, TU Darmstadt, 64287 Darmstadt, Germany — 2Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
The bottleneck of current studies on topological insulators is to identify better materials which can be fabricated into devices more feasibly. To search for novel topological materials, we developed a high throughput framework which can be utilized to screen over compounds with known crystal structures. We have applied our methods to ternary compounds of Bi and nitrides, with crystal structures obtained from Materials Project. For the moment, we focus on systems with small band gaps and with time-reversal symmetry. To characterize the topological properties including the surface states and topological invariants, the Wannier functions are constructed in an automated manner using a poor-man’s algorithm, where the partial density of state from the first principles calculations is integrated in order to determine the proper projections and the energy windows. For the materials with inversion symmetry, we can easily get the topological invariants by counting the number of occupied states with odd parities. Till now, we have found two new topological compounds, and will discuss their topological properties in detail.