Anion order in oxysulfide perovskites:origins and implications  

作　　者：Ghanshyam Pilania Ayana Ghosh Steven T.Hartman Rohan Mishra Christopher R.Stanek Blas P.Uberuaga 

机构地区：[1]Materials Science and Technology Division,Los Alamos National Laboratory,Los Alamos,NM 87545,USA [2]Materials Science&Engineering,University of Connecticut,Storrs,CT 06269,USA [3]Institute of Materials Science&Engineering and Department of Mechanical Engineering&Materials Science,Washington University in St.Louis,St.Louis,MO 63130,USA

出　　处：《npj Computational Materials》2020年第1期1062-1072,共11页计算材料学（英文）

基　　金：G.P.,C.R.S.,and B.P.U.gratefully acknowledge support from the Laboratory Directed Research and Development program of Los Alamos National Laboratory under project#20190043DR;Los Alamos National Laboratory is operated by Triad National Security,LLC,for the National Nuclear Security Administration of US Department of Energy(Contract No.89233218CNA000001);S.T.H.and R.M.acknowledge support from the National Science Foundation through DMR-1806147;Computational support for this work was provided by LANL’s high-performance computing clusters.

摘　　要：Heteroanionic oxysulfide perovskite compounds represent an emerging class of new materials allowing for a wide range of tunability in the electronic structure that could lead to a diverse spectrum of novel and improved functionalities.Unlike cation ordered double perovskites—where the origins and design rules of various experimentally observed cation orderings are well known and understood—anion ordering in heteroanionic perovskites remains a largely uncharted territory.

关 键 词：PEROVSKITE ANIONIC ORDERED 

分 类 号：O62[理学—有机化学]