High-throughput calculations of magnetic topological materials

doi:10.1038/s41586-020-2837-0

	High-throughput calculations of magnetic topological materials
	Xu, Yuanfeng 1; Elcoro, Luis 2; Song, Zhi-Da 3; Wieder, Benjamin J.3,4,5; Vergniory, M. G.6,7; Regnault, Nicolas 3,8; Chen, Yulin9,10,11,12,13 ; Felser, Claudia 14,15; Bernevig, B. Andrei 1,3,16
	2020-10-29
发表期刊	NATURE
ISSN	0028-0836
EISSN	1476-4687
卷号	586 期号:7831 页码:#VALUE!
DOI	10.1038/s41586-020-2837-0
摘要	The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators(1-3), have directed fundamental research in solid-state materials. Topological quantum chemistry(4) has enabled the understanding of and the search for paramagnetic topological materials(5,6). Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC)(7), here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.
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收录类别	SCI ; SCIE
语种	英语
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
WOS记录号	WOS:000623956700001
出版者	NATURE RESEARCH
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/125983
专题	物质科学与技术学院_特聘教授组_陈宇林
通讯作者	Bernevig, B. Andrei
作者单位	1.Max Planck Inst Microstruct Phys, Halle, Germany; 2.Univ Basque Country UPV EHU, Dept Condensed Matter Phys, Bilbao, Spain; 3.Princeton Univ, Dept Phys, Princeton, NJ 08544 USA; 4.MIT, Dept Phys, Cambridge, MA 02139 USA; 5.Northeastern Univ, Dept Phys, Boston, MA 02115 USA; 6.Donostia Int Phys Ctr, Donostia San Sebastian, Spain; 7.Basque Fdn Sci, IKERBASQUE, Bilbao, Spain; 8.Univ Paris Diderot, Lab Phys Ecole Normale Super, Sorbonne Univ, CNRS,ENS,Univ PSL,Sorbonne Paris Cite, Paris, France; 9.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai, Peoples R China; 10.ShanghaiTech Lab Topol Phys, Shanghai, Peoples R China; 11.Univ Oxford, Dept Phys, Clarendon Lab, Oxford, England; 12.Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Dept Phys, Beijing, Peoples R China; 13.Tsinghua Univ, Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China; 14.Max Planck Inst Chem Phys Solids, Dresden, Germany; 15.Harvard Univ, Fac Arts & Sci, Ctr Nanoscale Syst, Cambridge, MA 02138 USA; 16.Free Univ Berlin, Dept Phys, Berlin, Germany
推荐引用方式 GB/T 7714	Xu, Yuanfeng,Elcoro, Luis,Song, Zhi-Da,et al. High-throughput calculations of magnetic topological materials[J]. NATURE,2020,586(7831):#VALUE!.
APA	Xu, Yuanfeng.,Elcoro, Luis.,Song, Zhi-Da.,Wieder, Benjamin J..,Vergniory, M. G..,...&Bernevig, B. Andrei.(2020).High-throughput calculations of magnetic topological materials.NATURE,586(7831),#VALUE!.
MLA	Xu, Yuanfeng,et al."High-throughput calculations of magnetic topological materials".NATURE 586.7831(2020):#VALUE!.