Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Dipole Polarizable Potential for Reduced and Doped CeO$_2$ from
  First-Principles   In this paper we present the parameterization of a new interionic potential
for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable
potential (DIPPIM) and optimize its parameters by fitting them to a series of
DFT calculations. The resulting potential was tested by calculating a series of
fundamental properties for CeO$_2$ and by comparing them to experimental
values. The agreement for all the calculated properties (thermal and chemical
expansion coefficients, lattice parameters, oxygen migration energies, local
crystalline structure and elastic constants) is within 10-15% of the
experimental one, an accuracy comparable to that of ab initio calculations.
This result suggests the use of this new potential for reliably predicting
atomic-scale properties of CeO$_2$ in problems where ab initio calculations are
not feasible due to their size-limitations.

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The categories of this paper are: math
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The categories of this paper are: nucl-th
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The categories of this paper are: eess
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The categories of this paper are: funct-an
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The categories of this paper are: hep-lat
20
The categories of this paper are: acc-phys
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The categories of this paper are: gr-qc
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The categories of this paper are: astro-ph
30
The categories of this paper are: q-alg
35
The categories of this paper are: mtrl-th
37
The categories of this paper are: supr-con
27
The categories of this paper are: comp-gas
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The categories of this paper are: chem-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: hep-ex
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The categories of this paper are: ao-sci