Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Computational study on the half-metallicity in transition
  metal-oxide-incorporated 2D g-C3N4 nanosheets   In this study, based on the first-principles calculations, we systematically
investigated the electronic and magnetic properties of the transition
metal-oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4-TM-O, TM = Sc-Mn).
The results suggest that the TM-O binds to g-C3N4 nanosheets strongly for all
systems. We found that the 2D C3N4-TM-O framework is ferromagnetic for TM = Sc,
Ti, V, Cr, while it is antiferromagnetic for TM = Mn. All the ferromagnetic
systems exhibit the half-metallic property. Furthermore, Monte Carlo
simulations based on the Heisenberg model suggest that the Curie temperatures
(T_c) of the C3N4-TM-O (TM = Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K,
and 190 K, respectively. Based on Bader charge analysis, we found that the
origin of the half-metallicity at Fermi energy can be partially attributed to
the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition,
we found that not only electrons but also holes can induce half-metallicity for
2D g-C3N4 nanosheets, which may help to understand the origin of
half-metallicity for graphitic carbon nitride.

10
The categories of this paper are: q-bio
19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
2
The categories of this paper are: math
20
The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
35
The categories of this paper are: mtrl-th
15
The categories of this paper are: nucl-ex
9
The categories of this paper are: nlin
34
The categories of this paper are: chem-ph
0
The categories of this paper are: hep-ph
33
The categories of this paper are: plasm-ph
7
The categories of this paper are: hep-th
17
The categories of this paper are: q-fin
18
The categories of this paper are: econ
23
The categories of this paper are: solv-int