The AiiDA-KKR plugin and its application to highthroughput impurity embedding into a topological insulator  

作　　者：Philipp Rüßmann Fabian Bertoldoand Stefan Blügel 

机构地区：[1]Peter Grünberg Institut and Institute for Advanced Simulation,Forschungszentrum Jülich and JARA,D-52425 Jülich,Germany

出　　处：《npj Computational Materials》2021年第1期108-116,共9页计算材料学（英文）

基　　金：We acknowledge funding from the Priority Programme SPP-1666 Topological Insulators of the Deutsche Forschungsgemeinschaft(DFG)(project MA4637/3-1),from the VITI Programme of the Helmholtz Association,by the MaX Center of Excellence funded by the EU through the H2020-EINFRA-2015-1 project:GA 676598 as well as support by the Joint Lab Virtual Materials Design(JLVMD);PR and SB acknowledge support by the Deutsche Forschungsgemeinschaft(DFG,German Research Foundation)under Germany’s Excellence Strategy-Cluster of Excellence Matter and Light for Quantum Computing(ML4Q)EXC 2004/1-390534769.This work was supported by computing time granted by the JARA Vergabegremium and provided on the JARA Partition part of the supercomputer CLAIX at RWTH Aachen University.P.R.would like to thank P.Mavropoulos,J.Bröder,and the AiiDA-team for fruitful discussions.

摘　　要：The ever increasing availability of supercomputing resources led computer-based materials science into a new era of highthroughput calculations.Recently,Pizzi et al.introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database.We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method.The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3.The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities.This includes the study of spin moments,the impurity’s tendency to form in-gap states or its effect on the charge doping of the hostcrystal.These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

关 键 词：METHOD TOPOLOGICAL EMBEDDING 

分 类 号：TP39[自动化与计算机技术—计算机应用技术]