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

Abstract The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of...

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Autores principales:	Philipp Rüßmann, Fabian Bertoldo, Stefan Blügel
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/fe38b256144745348c68b38f01b9a662
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spelling	oai:doaj.org-article:fe38b256144745348c68b38f01b9a6622021-12-02T13:24:35ZThe AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator10.1038/s41524-020-00482-52057-3960https://doaj.org/article/fe38b256144745348c68b38f01b9a6622021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00482-5https://doaj.org/toc/2057-3960Abstract The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput 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 host-crystal. 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.Philipp RüßmannFabian BertoldoStefan BlügelNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Philipp Rüßmann Fabian Bertoldo Stefan Blügel The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
description	Abstract The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput 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 host-crystal. 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.
format	article
author	Philipp Rüßmann Fabian Bertoldo Stefan Blügel
author_facet	Philipp Rüßmann Fabian Bertoldo Stefan Blügel
author_sort	Philipp Rüßmann
title	The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
title_short	The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
title_full	The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
title_fullStr	The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
title_full_unstemmed	The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
title_sort	aiida-kkr plugin and its application to high-throughput impurity embedding into a topological insulator
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/fe38b256144745348c68b38f01b9a662
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The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

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