Journal Article

FZJ-2021-01091

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

Rüssmann, P. (Corresponding author)FZJ* ; Bertoldo, F. ; Blügel, S.FZJ*

2021
Nature Publ. Group London

This record in other databases:    

Please use a persistent id in citations: http://hdl.handle.net/2128/27208  doi:10.1038/s41524-020-00482-5

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.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 521 - Quantum Materials (POF4-521) (POF4-521)
2. Screening the impurity effects on transport properties in topological materials (jara0191_20191101) (jara0191_20191101)

Appears in the scientific report 2021

---

Database coverage:
; ; ; Article Processing Charges ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Essential Science Indicators ; Fees ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---