A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory

Details A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory

2009-11-27

arxiv.org/abs/0911.5311v2

Physics

Condensed Matter

Materials Science

Accepted for publication in Phys. Rev. B; Changes from v1 include multiple minor revisions and a re-write of the description o

Scientific paper

We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is tested by evaluating the structural properties, equation of state, phonon properties, thermal expansion, and some thermodynamic quantities such as entropy, free energy, and specific heat under constant volume. The good agreement of our results with {\em ab initio} calculations and with experimental data, indicates that our force-field describes the atomic interactions of TiO$_2$ in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.

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