High-throughput first-principle prediction of collinear magnetic topological materials  

作　　者：Yunlong Su Jiayu Hu Xiaochan Cai Wujun Shi Yunyouyou Xia Yuanfeng Xu Xuguang Xu Yulin Chen Gang Li 

机构地区：[1]School of Physical Science and Technology,ShanghaiTech University,201210,Shanghai,China [2]Center for Transformative Science,ShanghaiTech University,201210,Shanghai,China [3]Shanghai High Repetition Rate XFEL and Extreme Light Facility(SHINE),ShanghaiTech University,201210,Shanghai,China [4]ShanghaiTech Laboratory for Topological Physics,ShanghaiTech University,201210,Shanghai,China [5]Center for Correlated Matter and School of Physics,Zhejiang University,310058,Hangzhou,China [6]Department of Physics,Princeton University,Princeton,NJ,USA [7]Department of Physics,Clarendon Laboratory,University of Oxford,Parks Road,Oxford,OX13PU,UK

出　　处：《npj Computational Materials》2022年第1期2490-2497,共8页计算材料学（英文）

基　　金：This work is supported by the Shanghai Technology Innovation Action Plan 2020-Integrated Circuit Technology Support Program(Project No.20DZ1100605);the National Natural Science Foundation of China under Grant No.11874263,Sino-German mobility program(M-0006);the National Key R&D Program of China(2017YFE0131300);W.S.wants to thank the financial support of the Science and Technology Commission of Shanghai Municipality(STCSM)(Grant No.22ZR1441800),Shanghai-XFEL Beamline Project(SBP)(31011505505885920161A2101001)。

摘　　要：The success of topological band theory and symmetry-based topological classification significantly advances our understanding of the Berry phase.Based on the critical concept of topological obstruction,efficient theoretical frameworks,including topological quantum chemistry and symmetry indicator theory,were developed,making a massive characterization of real materials possible.However,the classification of magnetic materials often involves the complexity of their unknown magnetic structures,which are often hard to know from experiments,thus,hindering the topological classification.In this paper,we design a high-throughput workflow to classify magnetic topological materials by automating the search for collinear magnetic structures and the characterization of their topological natures.We computed 1049 chosen transition-metal compounds(TMCs)without oxygen and identified 64 topological insulators and 53 semimetals,which become 73 and 26 when U correction is further considered.Due to the lack of magnetic structure information from experiments,our high-throughput predictions provide insightful reference results and make the step toward a complete diagnosis of magnetic topological materials.

关 键 词：MATERIALS TOPOLOGICAL SYMMETRY 

分 类 号：O18[理学—数学]