Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The AiiDA-KKR plugin and its application to high-throughput impurity
  embedding into a topological insulator   The ever increasing availability of supercomputing resources led
computer-based materials science into a new era of high-throughput
calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)]
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.

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The categories of this paper are: alg-geom
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The categories of this paper are: chem-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: atom-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: supr-con
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The categories of this paper are: hep-ph
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The categories of this paper are: q-alg
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The categories of this paper are: patt-sol
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The categories of this paper are: math
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The categories of this paper are: bayes-an
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The categories of this paper are: acc-phys
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The categories of this paper are: adap-org
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The categories of this paper are: q-fin
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The categories of this paper are: eess
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The categories of this paper are: nlin