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...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.展开更多
基金We are grateful for the support from the Villum Foundation,Swedish Research Council Grant no.638-2013-9243the 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.
文摘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.
