Superconductivity in antiperovskites  

作　　者：Noah Hoffmann Tiago F.T.Cerqueira Jonathan Schmidt Miguel A.L.Marques 

机构地区：[1]Institut für Physik,Martin-Luther-Universität Halle-Wittenberg,D-06099,Halle,Germany [2]CFisUC,Department of Physics,University of Coimbra,Rua Larga,3004-516,Coimbra,Portugal

出　　处：《npj Computational Materials》2022年第1期1424-1433,共10页计算材料学（英文）

基　　金：T.F.T.C.acknowledges the financial support from the CFisUC through the project UIDB/04564/2020 and the Laboratory for Advanced Computing at the University of Coimbra for providing HPC resources that have contributed to the research results reported within this paper.

摘　　要：We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ_(3) where X and Z are metals,and Y is H,B,C,N,O,and P.Our starting point are electron–phonon calculations for 397 materials performed with density-functional perturbation theory.While 43%of the materials are dynamically unstable,we discovered 16 compounds close to thermodynamic stability and with T_(c) higher than 5 K.Using these results to train interpretable machine-learning models,leads us to predict a further 57(thermodynamically unstable)materials with superconducting transition temperatures above 5 K,reaching a maximum of 17.8 K for PtHBe3.Furthermore,the models give us an understanding of the mechanism of superconductivity in antiperovskites.The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials and is easily extendable to other families of compounds or physical properties.

关 键 词：PROPERTIES THEORY PEROVSKITE 

分 类 号：O15[理学—数学]