Prediction of room-temperature half-metallicity in layered halide double perovskites

作     者：Jian Xu Changsong Xu Jian-Bo Liu Laurent Bellaiche Hongjun Xiang Bai-Xin Liu Bing Huang 

作者机构：Key Laboratory of Advanced Materials(MOE)School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Beijing Computational Science Research CenterBeijing 100193China Physics Department and Institute for Nanoscience and EngineeringUniversity of ArkansasFayettevilleAR 72701USA Key Laboratory of Computational Physical Sciences(Ministry of Education)State Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433China 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2019年第5卷第1期

页      面：132-139页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work is supported by the National Key Research and Development Program of China(Grant Nos.2017YFB0702401 and 2016YFB0700700) the Science Challenge Project(Grant Nos.TZ2016003,TZ2016004,and TZ2018004) the National Natural Science Foundation of China(Grant Nos.51631005,51571129,11634003,and 11574024)and NSAF U1930402 C.X.and L.B.also thank the support of the Department of Energy,Office of Basic Energy Sciences,under Award No.DESC002220 

主　　题：metallic perovskite halide 

摘      要：Half-metallic ferromagnets(HMFs)that possess intriguing physical properties with completely spin-polarized current are key candidates for high-efficiency spintronic ***,HMFs that could simultaneously have high Curie temperature(Tc),wide half-metallic gap(ΔHM),and large bulk magnetocrystalline anisotropy energy(MAE)are very rare,which significantly restrict their room-temperature(RT)*** this article,through materials screening in layered halide double perovskites(LHDPs).