Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Rigorous Method of Calculating Exfoliation Energies from First
  Principles   The exfoliation energy, the energy required to peel off an atomic layer from
the surface of a bulk material, is of fundamental importance in the science and
engineering of two-dimensional materials. Traditionally, the exfoliation energy
of a material has been obtained from first principles by calculating the
difference in the ground-state energy between (i) a slab of $N$ atomic layers
($N \gg 1$) and (ii) a slab of $N-1$ atomic layers plus an atomic layer
separated from the slab. In this paper, we prove that the exfoliation energy
can be obtained exactly as the difference in the ground-state energy between a
bulk material (per atomic layer) and a single isolated layer. The proposed
method is (i) tremendously lower in computational cost than the traditional
approach since it does not require calculations on thick slabs, (ii) still
valid even if there is a surface reconstruction of any kind, (iii) capable of
taking into account the relaxation of the single exfoliated layer (both
in-plane lattice parameters and atomic positions), and (iv) easily combined
with all kinds of many-body computational methods. As a proof of principles, we
calculated exfoliation energies of graphene, hexagonal boron nitride, MoS$_2$
and phosphorene using density-functional theory. In addition, we found that the
in-plane relaxation of an exfoliated layer accounts for 5% of one-layer
exfoliation energy of phosphorene while it is negligible (< 0.4%) in the other
cases.

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The categories of this paper are: adap-org
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The categories of this paper are: bayes-an
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The categories of this paper are: atom-ph
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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: q-alg
37
The categories of this paper are: supr-con
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The categories of this paper are: hep-lat
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The categories of this paper are: gr-qc
0
The categories of this paper are: hep-ph
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The categories of this paper are: math
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The categories of this paper are: chem-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ex
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The categories of this paper are: q-bio
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The categories of this paper are: nucl-th