Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic
  U   The existence of band gaps in Mott insulators such as perovskite oxides with
partially filled 3d shells has been traditionally explained in terms of strong,
dynamic inter-electronic repulsion codified by the on-site repulsion energy U
in the Hubbard Hamiltonian. The success of the "DFT+U approach" where an
empirical on-site potential term U is added to the exchange-and correlation
Density Functional Theory (DFT) raised questions on whether U in DFT+U
represents interelectronic correlation in the same way as it does in the
Hubbard Hamiltonian, and if empiricism in selecting U can be avoided. Here we
illustrate that ab-initio DFT without any U is able to predict gapping trends
and structural symmetry breaking (octahedra rotations, Jahn-Teller modes, bond
disproportionation) for all ABO3 3d perovskites from titanates to nickelates in
both spin-ordered and spin disordered paramagnetic phases. We describe the
paramagnetic phases as a supercell where individual sites can have different
local environments thereby allowing DFT to develop finite moments on different
sites as long as the total cell has zero moment. We use a recently developed
exchange and correlation functional ("SCAN") that is sanctioned by the usual
single-determinant, mean-field DFT paradigm with static correlations, but has a
more precise rendering of self-interaction cancelation. Our results suggest
that strong dynamic electronic correlations are not playing a universal role in
gapping of 3d ABO3 Mott insulators, and opens the way for future applications
of DFT for studying a plethora of complexity effects that depend on the
existence of gaps, such as doping, defects, and band alignment in ABO3 oxides.

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The categories of this paper are: nlin
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The categories of this paper are: plasm-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: bayes-an
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The categories of this paper are: dg-ga
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The categories of this paper are: hep-lat
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The categories of this paper are: hep-ph
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The categories of this paper are: eess
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The categories of this paper are: cs
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The categories of this paper are: cmp-lg
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The categories of this paper are: funct-an
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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: chem-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: supr-con