1. Polarizable interatomic force field forTiO2parametrized using density functional theory
- Author
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Sandro Scandolo, Paul Tangney, Lars Bergqvist, Peter H. Dederichs, Heinz Muller-Krumbhaar, Jaime Christie, and Xj. Han
- Subjects
Anatase ,Materials science ,Condensed matter physics ,Phonon ,Brookite ,Condensed Matter Physics ,Thermal expansion ,Electronic, Optical and Magnetic Materials ,Condensed Matter::Materials Science ,Entropy (classical thermodynamics) ,Polarizability ,Ab initio quantum chemistry methods ,visual_art ,Physics::Atomic and Molecular Clusters ,visual_art.visual_art_medium ,Physical chemistry ,Density functional theory - Abstract
We report a classical interatomic force field for TiO2, which has been parametrized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this 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 ab initio calculations and with experimental data, indicates that our force field describes the atomic interactions of TiO2 in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.
- Published
- 2010