Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic band structure and inter-atomic bonding in layered 1111-like
  Th-based pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO from first
  principles calculations   First-principles FLAPW-GGA band structure calculations were employed to
examine the structural, electronic properties and the chemical bonding picture
for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO,
ThAgPO, and ThAgAsO. These compounds were found to be semimetals and may be
viewed as "intermediate" systems between two main isostructural groups of
superconducting and semiconducting 1111 phases. The Th 5f states participate
actively in the formation of valence bands and the Th 5f states for ThMPnO
phases are itinerant and partially occupied. We found also that the bonding
picture in ThMPnO phases can be classified as a high-anisotropic mixture of
ionic and covalent contributions: inside [Th2O2] and [M2Pn2] blocks, mixed
covalent-ionic bonds take place, whereas between the adjacent [Th2O2]/[M2Pn2]
blocks, ionic bonds emerge owing to [Th2O2] \to [M2Pn2] charge transfer.

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The categories of this paper are: math
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The categories of this paper are: econ
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The categories of this paper are: hep-ex
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The categories of this paper are: astro-ph
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The categories of this paper are: q-fin
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The categories of this paper are: supr-con
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The categories of this paper are: chem-ph
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The categories of this paper are: solv-int
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The categories of this paper are: bayes-an
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The categories of this paper are: quant-ph
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The categories of this paper are: nucl-th
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The categories of this paper are: q-alg
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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-lat
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The categories of this paper are: alg-geom
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The categories of this paper are: dg-ga