DFT+DMFT Investigation of Strongly Correlated Topological Materials
Final Report Abstract
The main goal of our project is to perform first-principles calculations based on the density functional theory and dynamical mean field theory methods to understand and design topological insulators. Within the last four years, we have managed to maintain consistent progresses on the planned research project. The main achievements can be summarized as: (1) Implemented an algorithm to construct maximally localized Wannier functions in an automated way, and applied it to screen for novel two-dimensional and three-dimensional topological insulators. (2) Evaluation of the topological transport properties such as anomalous Hall conductivity and anomalous Nernst conductivity in a class of magnetic antiperovskite materials. It is observed that Weyl nodes plays an essential role in such materials. (3) Systematic investigation of the tunable topological properties driven by the magnetization directions, leading to a novel method to control the topological properties. In addition, we have successfully collaborated with several other groups within the SPP 1666 consortium, leading to three joint publications.
Publications
- Exploring the Electronic Structure and Chemical Homogeneity of Individual Bi2Te3 Nanowires by Nano-Angle-Resolved Photoemission Spectroscopy, Nano letters 16 (7), 4001 (2016)
Janina Krieg, Chaoyu Chen, José Avila, Zeying Zhang, Wilfried Sigle, Hongbin Zhang, Christina Trautmann, Maria Carmen Asensio, Maria Eugenia Toimil-Molares
(See online at https://doi.org/10.1021/acs.nanolett.6b00400) - High throughput screening for two-dimensional topological insulators, 2D Materials 5 (4), 045023 (2018)
Xinru Li, Zeying Zhang, Yugui Yao, Hongbin Zhang
(See online at https://doi.org/10.1088/2053-1583/aadb1e) - High-throughput screening and automated processing toward novel topological insulators, The journal of physical chemistry letters 9 (21), 6224 (2018)
Zeying Zhang, Run-Wu Zhang, Xinru Li, Klaus Koepernik, Yugui Yao, Hongbin Zhang
(See online at https://doi.org/10.1021/acs.jpclett.8b02800) - Magnetization-direction tunable nodal-line and Weyl phases, Physical Review B 98 (12), 121103 (2018)
Zeying Zhang, Qiang Gao, Cheng-Cheng Liu, Hongbin Zhang, Yugui Yao
(See online at https://doi.org/10.1103/PhysRevB.98.121103) - Anomalous Hall effect in noncollinear antiferromagnetic Mn3NiN thin films, Physical Review Materials 3 (9), 094409 (2019)
David Boldrin, Ilias Samathrakis, Jan Zemen, Andrei Mihai, Bin Zou, Freya Johnson, Bryan D Esser, David W McComb, Peter K Petrov, Hongbin Zhang, Lesley F Cohen
(See online at https://doi.org/10.1103/PhysRevMaterials.3.094409) - Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets, Nature communications 10 (1), 1 (2019)
Chengwang Niu, Jan-Philipp Hanke, Patrick M Buhl, Hongbin Zhang, Lukasz Plucinski, Daniel Wortmann, Stefan Blügel, Gustav Bihlmayer, Yuriy Mokrousov
(See online at https://doi.org/10.1038/s41467-019-10930-6) - High throughput study on magnetic ground states with Hubbard U corrections in transition metal dihalide monolayers, Nanoscale Advances 2 (1), 495 (2020)
Xinru Li, Zeying Zhang, Hongbin Zhang
(See online at https://doi.org/10.1039/c9na00588a) - Infrared Optical Conductivity of Bulk Bi2Te2Se, Crystals 10 (7), 553 (2020)
Elena S Zhukova, Hongbin Zhang, Victor P Martovitskiy, Yurii G Selivanov, Boris P Gorshunov, Martin Dressel
(See online at https://doi.org/10.3390/cryst10070553) - Tailoring the anomalous Hall effect in the noncollinear antiperovskite Mn3GaN, Physical Review B 101 (21), 214423, (2020)
Ilias Samathrakis, Hongbin Zhang
(See online at https://doi.org/10.1103/PhysRevB.101.214423) - Enhanced anomalous Nernst effects in ferromagnetic materials driven by Weyl nodes, Journal of Physics D: Applied Physics 55, 074003 (2021)
Ilias Samathrakis, Teng Long, Zeying Zhang, Harish K Singh, Hongbin Zhang
(See online at https://doi.org/10.1088/1361-6463/ac3351)
