Li, Xinru ; Zhang, Zeying ; Yao, Yugui ; Zhang, Hongbin (2018)
High throughput screening for two-dimensional topological insulators.
In: 2D Materials, 5 (4)
doi: 10.1088/2053-1583/aadb1e
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Based on high throughput (HTP) density functional theory calculations and topological characterization, we have identified four topologically nontrivial two dimensional (2D) materials out of 641 most stable systems in the 2D materials database. The HTP screening is carried out based on the automated construction of maximally localized Wannier functions followed by explicit calculations of the surface states, where the Wannier centers are evaluated as a further verification of the nontriviality. The electronic structure of such nontrivial materials is discussed in detail together with the features in the crystal structure and relevant orbitals.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2018 |
| Autor(en): | Li, Xinru ; Zhang, Zeying ; Yao, Yugui ; Zhang, Hongbin |
| Art des Eintrags: | Bibliographie |
| Titel: | High throughput screening for two-dimensional topological insulators |
| Sprache: | Englisch |
| Publikationsjahr: | Oktober 2018 |
| Verlag: | IOP Publishing Ltd |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | 2D Materials |
| Jahrgang/Volume einer Zeitschrift: | 5 |
| (Heft-)Nummer: | 4 |
| DOI: | 10.1088/2053-1583/aadb1e |
| URL / URN: | https://doi.org/10.1088/2053-1583/aadb1e |
| Kurzbeschreibung (Abstract): | Based on high throughput (HTP) density functional theory calculations and topological characterization, we have identified four topologically nontrivial two dimensional (2D) materials out of 641 most stable systems in the 2D materials database. The HTP screening is carried out based on the automated construction of maximally localized Wannier functions followed by explicit calculations of the surface states, where the Wannier centers are evaluated as a further verification of the nontriviality. The electronic structure of such nontrivial materials is discussed in detail together with the features in the crystal structure and relevant orbitals. |
| Freie Schlagworte: | high throughput, 2D materials, topological insulators |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien |
| Hinterlegungsdatum: | 12 Dez 2018 10:05 |
| Letzte Änderung: | 12 Dez 2018 10:05 |
| PPN: | |
| Sponsoren: | This work was supported by the Priority Program 1666 of the Deutsche Forschungsgemeinschaft (DFG)., Xinru Li gratefully acknowledges the financial support by the Sino-German (CSC-DAAD) postdoc scholarship program., Zeying Zhang and Yugui Yao thank the support of the National Key R&D Program of China (Grant No. 2016YFA0300600), the MOST Project of China (Grants No. 2014CB920903), and the NSF of China (Grants Nos. 11734003, 11574029)., Zeying Zhang also thanks the financial support from Chinese scholarship council (CSC)., We acknowledge computing time on the Lichtenberg supercomputer at TU Darmstadt. |
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