Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-Principles Study of Two-Dimensional Ferroelectrics Using
  Self-Consistent Hubbard Parameters   The discovery of two-dimensional (2D) materials possessing switchable
spontaneous polarization with atomic thickness opens up exciting opportunities
to realize ultrathin, high-density electronic devices with potential
applications ranging from memories and sensors to photocatalysis and solar
cells. First-principles methods based on density functional theory (DFT) have
facilitated the discovery and design of 2D ferroelectrics (FEs). However, DFT
calculations employing local and semilocal exchange-correlation functionals
failed to predict accurately the band gaps for this family of low-dimensional
materials. Here, we present a DFT+$U$+$V$ study on 2D FEs represented by
single-layer $\alpha$-In$_2$Se$_3$ and its homologous III$_2$-VI$_3$ compounds
with both out-of-plane and in-plane polarization, using Hubbard parameters
computed from first-principles. We find that ACBN0, a pseudo-hybrid density
functional that allows self-consistent determination of $U$ parameters,
improves the prediction of band gaps for all investigated 2D FEs with a
computational cost much lower than the hybrid density functional. The
inter-site Coulomb interaction $V$ becomes critical for accurate descriptions
of the electronic structures of van der Waals heterostructures such as bilayer
In$_2$Se$_3$ and In$_2$Se$_3$/InTe. Pertinent to the study of FE-based
catalysis, we find that the application of self-consistent $U$ corrections can
strongly affect the adsorption energies of open-shell molecules on the polar
surfaces of 2D FEs.

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The categories of this paper are: q-bio
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The categories of this paper are: supr-con
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The categories of this paper are: adap-org
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The categories of this paper are: math
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The categories of this paper are: hep-ph
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The categories of this paper are: funct-an
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The categories of this paper are: physics
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The categories of this paper are: eess
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The categories of this paper are: ao-sci
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The categories of this paper are: atom-ph
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The categories of this paper are: hep-lat
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The categories of this paper are: acc-phys
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The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
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The categories of this paper are: plasm-ph
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The categories of this paper are: cmp-lg