Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The effect of simultaneous substitution on the electronic band structure
  and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice   The thermoelectric properties and electronic band structures for Se-doped
Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has
two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT)
calculations show that the indium substitution at the Sn2 site induces a
metallic band structure, on the other hand, a semiconducting band structure is
obtained from substitution at the Sn1 site. However, according to the previous
reports, since the indium atom prefers to replace the tin atom at the Sn1 site
rather than the Sn2 site, the resistivity of Co3SnInS2 shows
semiconducting-like behavior. In this study we have demonstrated that metallic
behavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs without
suppression of the Seebeck coefficient. From the DFT calculations, when the
selenium content is above 0.5, the total crystallographic energy shows that a
higher indium occupancy at Sn2 site is more stable. Therefore, it is suggested
that the selenium doping suppress the site preference for indium substitution.
This is one of the possible explanations for the metallic conductivity observed
in Se-doped Co3SnInS2

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The categories of this paper are: funct-an
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The categories of this paper are: cmp-lg
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The categories of this paper are: nucl-th
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The categories of this paper are: eess
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The categories of this paper are: q-bio
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The categories of this paper are: adap-org
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The categories of this paper are: chao-dyn
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The categories of this paper are: plasm-ph
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The categories of this paper are: hep-lat
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The categories of this paper are: stat
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The categories of this paper are: dg-ga
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The categories of this paper are: nucl-ex
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The categories of this paper are: ao-sci
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The categories of this paper are: econ
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The categories of this paper are: physics
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The categories of this paper are: bayes-an