Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic, optical, vibrational and thermodynamic properties of phaBN
  structure: a first principles study   In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was
theoretically proposed. Based on this structure, we propose here a new boron
nitride structure called phaBN. It is composed by three types of rings:
pentagons, hexagons and heptagons. We investigate the electronic, optical,
vibrational and thermodynamic properties of phaBN using first-principles
calculations in a density functional theory (DFT) framework. Our calculations
revealed that the phaBN has an energy gap of 2.739 eV, which is almost half of
the energy gap of the hexagonal boron nitride (h-BN), thus being a
semiconductor material. By means of the optical, vibrational and thermodynamic
properties, it was possible to observe the absorption interval, the stability
of the structure and its formation process, respectively.

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The categories of this paper are: hep-ph
33
The categories of this paper are: plasm-ph
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
15
The categories of this paper are: nucl-ex
27
The categories of this paper are: comp-gas
18
The categories of this paper are: econ
34
The categories of this paper are: chem-ph
3
The categories of this paper are: physics
1
The categories of this paper are: cs
35
The categories of this paper are: mtrl-th
12
The categories of this paper are: nucl-th
25
The categories of this paper are: patt-sol
36
The categories of this paper are: cmp-lg
21
The categories of this paper are: adap-org
22
The categories of this paper are: chao-dyn