A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory
Abstract
We report a classical interatomic force field for TiO, 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 in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.
Keywords
Cite
@article{arxiv.0911.5311,
title = {A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory},
author = {X. J. Han and L. Bergqvist and P. H. Dederichs and H. Müller-Krumbhaar and J. K. Christie and S. Scandolo and P. Tangney},
journal= {arXiv preprint arXiv:0911.5311},
year = {2015}
}
Comments
Accepted for publication in Phys. Rev. B; Changes from v1 include multiple minor revisions and a re-write of the description of the force field in Section II.