Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Tuning the Electronic Structure of Anatase Through Fluorination   A highly fluorinated anatase lattice has been recently reported, providing a
new class of materials whose general chemical formula is $\rm Ti_{1- \mathit
x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or
OH$^-$). To characterise the complex structural features of the material and
the different F environments, we here apply a computational screening
procedure. After deriving a polarisable force--field from DFT simulations, we
screen in a step-wise fashion a large number of possible configurations
differing in the positioning of the titanium vacancies ($\square$) and of the
fluorine atoms. At each step only 10% of the configurations are retained. At
the end of the screening procedure, a configuration is selected and simulated
using DFT-based molecular dynamics. This allows us to analyse the atomic
structure of the material, which is strongly disordered, leading to a strong
decrease (by 0.8~eV) of the band gap compared to conventional anatase.

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The categories of this paper are: plasm-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: quant-ph
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The categories of this paper are: chem-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: q-fin
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The categories of this paper are: eess
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The categories of this paper are: astro-ph
5
The categories of this paper are: gr-qc
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The categories of this paper are: econ
3
The categories of this paper are: physics
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The categories of this paper are: supr-con
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The categories of this paper are: cmp-lg
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The categories of this paper are: solv-int
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The categories of this paper are: nlin
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The categories of this paper are: nucl-ex