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@ARTICLE{Rssmann:890641,
author = {Rüssmann, Philipp and Bertoldo, Fabian and Blügel,
Stefan},
title = {{T}he {A}ii{DA}-{KKR} plugin and its application to
high-throughput impurity embedding into a topological
insulator},
journal = {npj computational materials},
volume = {7},
number = {1},
issn = {2057-3960},
address = {London},
publisher = {Nature Publ. Group},
reportid = {FZJ-2021-01091},
pages = {13},
year = {2021},
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.},
cin = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
ddc = {004},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
pnm = {521 - Quantum Materials (POF4-521) / Screening the impurity
effects on transport properties in topological materials
$(jara0191_20191101)$},
pid = {G:(DE-HGF)POF4-521 / $G:(DE-Juel1)jara0191_20191101$},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000613890200002},
doi = {10.1038/s41524-020-00482-5},
url = {https://juser.fz-juelich.de/record/890641},
}