典型文献
Unconventional materials:the mismatch between electronic charge centers and atomic positions
文献摘要：
The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible representations in momentum space.In this work,we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions.They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs(eBRs),but not a sum of atomic-orbital-induced BRs(aBRs).The existence of an essential BR at an empty site is described by nonzero real-space invariants(RSIs).The"valence"states can be derived by the aBR decomposition,and unconventional materials are supposed to have an uncompensated total"va-lence"state.The high-throughput screening for unconventional materials has been performed through the first-principles calculations.We have discovered 423 unconventional compounds,including thermo-electronic materials,higher-order topological insulators,electrides,hydrogen storage materials,hydro-gen evolution reaction electrocatalysts,electrodes,and superconductors.The diversity of these interesting properties and applications would be widely studied in the future.
文献关键词：
中图分类号：
作者姓名：
Jiacheng Gao;Yuting Qian;Huaxian Jia;Zhaopeng Guo;Zhong Fang;Miao Liu;Hongming Weng;Zhijun Wang
作者机构：
Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China
文献出处：
引用格式：
[1]Jiacheng Gao;Yuting Qian;Huaxian Jia;Zhaopeng Guo;Zhong Fang;Miao Liu;Hongming Weng;Zhijun Wang-.Unconventional materials:the mismatch between electronic charge centers and atomic positions)[J].科学通报（英文版）,2022(06):598-608
A类：
eBRs,aBRs,RSIs,aBR,uncompensated,electrides
B类：
Unconventional,materials,mismatch,between,electronic,charge,centers,atomic,positions,complete,representations,have,been,constructed,work,topological,quantum,chemistry,Each,expressed,by,either,localized,orbital,Wyckoff,site,real,space,set,irreducible,momentum,In,this,define,unconventional,common,feature,average,They,can,effectively,diagnosed,whose,occupied,bands,sum,elementary,but,not,induced,existence,essential,empty,described,nonzero,invariants,valence,states,derived,decomposition,are,supposed,total,throughput,screening,has,performed,first,principles,calculations,We,discovered,compounds,including,thermo,higher,order,insulators,hydrogen,storage,evolution,reaction,electrocatalysts,electrodes,superconductors,diversity,these,interesting,properties,applications,would,widely,studied,future
AB值：
0.53104
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