Online search tool for graphical patterns in electronic band structures  

作　　者：Stanislav S.Borysov Bart Olsthoorn M.Berk Gedik R.Matthias Geilhufe Alexander V.Balatsky 

机构地区：[1]Nordita,KTH Royal Institute of Technology and Stockholm University,Roslagstullsbacken 23,SE-10691 Stockholm,Sweden [2]Department of Physics,Stockholm University,SE-10691 Stockholm,Sweden [3]Department of Computer Science,KTH Royal Institute of Technology,SE-10044 Stockholm,Sweden [4]Department of Physics,University of Connecticut,Storrs,CT 06269,USA [5]Department of Management Engineering,Technical University of Denmark,DTU,2800 Kgs.Lyngby,Denmark

出　　处：《npj Computational Materials》2018年第1期272-279,共8页计算材料学（英文）

基　　金：We are grateful for the support from the Villum Foundation,Swedish Research Council Grant no.638-2013-9243;the Knut and Alice Wallenberg Foundation and the European Research Council under the European Union’s Seventh Framework Program(FP/2207-2013)/ERC Grant agreement no.DM-321031.

摘　　要：Many functional materials can be characterized by a specific pattern in their electronic band structure,for example,Dirac materials,characterized by a linear crossing of bands;topological insulators,characterized by a“Mexican hat”pattern or an effectively free electron gas,characterized by a parabolic dispersion.To find material realizations of these features,manual inspection of electronic band structures represents a relatively easy task for a small number of materials.However,the growing amount of data contained within modern electronic band structure databases makes this approach impracticable.To address this problem,we present an automatic graphical pattern search tool implemented for the electronic band structures contained within the Organic Materials Database.The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput calculations in the online regime.Using this tool,it only takes a few seconds to find an arbitrary graphical pattern within the ten electronic bands near the Fermi level for 26,739 organic crystals.The source code of the developed tool is freely available and can be adapted to any other electronic band structure database.

关 键 词：GRAPHICAL ELECTRONIC BANDS 

分 类 号：O57[理学—粒子物理与原子核物理]