Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A First-Principles Study on Electronic, Thermodynamic, and Dielectric
  Properties of Monolayer Ca(OH)2 and Mg(OH)2   We perform first-principles calculations to explore electronic,
thermodynamic, and dielectric properties of two-dimensional (2D) layered,
alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice
parameters, exfoliation energies, and phonon spectra of monolayers and also
investigate the thermal properties of these monolayers such as Helmholtz free
energy, heat capacity at constant volume, and entropy as a function of
temperature. We employ Density Functional Perturbation Theory (DFPT) to
calculate the in-plane and out-of-plane static dielectric constant of the bulk
and monolayer samples. We compute the bandgap and electron affinity values
using the HSE06 functional and estimate the leakage current density of
transistors with monolayer Ca(OH)2 and Mg(OH)2 as dielectrics when combined
with HfS2 and WS2, respectively. Our results show that bilayer Mg(OH)2 (EOT ~
0.60 nm) with a lower solubility in water, offers higher out-of-plane
dielectric constants and lower leakage currents than bilayer Ca(OH)2 (EOT ~
0.56 nm). Additionally, the out-of-plane dielectric constant, leakage current,
and EOT of Mg(OH)2 outperform bilayer h-BN. We verify the applicability of
Anderson's rule and conclude that bilayers of Ca(OH)2 and Mg(OH)2 respectively
paired with lattice-matched monolayer HfS2 and WS2 are effective structural
combinations that could lead to the development of innovative multi-functional
Field Effect Transistors (FETs).

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The categories of this paper are: math-ph
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The categories of this paper are: atom-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: ao-sci
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The categories of this paper are: plasm-ph
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The categories of this paper are: math
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The categories of this paper are: quant-ph
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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: cmp-lg
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The categories of this paper are: chao-dyn
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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: nucl-th
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The categories of this paper are: stat