Journal Article

PreJuSER-14168

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Polarizable interatomic force field for TiO2 parametrized using density functional theory

Han, X. J.FZJ* ; Bergqvist, L. ; Dederichs, P. H.FZJ* ; Müller-Krumbhaar, H.FZJ* ; Christie, J. ; Scandolo, S. ; Tangney, P.

2010
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10948  doi:10.1103/PhysRevB.81.134108

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.

Keyword(s): J

Note: X.J.H. acknowledges useful discussions with H. Schober. P. T. acknowledges useful discussions with M. W. Finnis and N. M. Harrison. L. B. acknowledges support from the EU within the Marie Curie Actions for Human Resources and Mobility. P. T. acknowledges support from the European Commission within the Marie Curie Support for Training and Development of Researchers Programme under Contract No. MIRG-CT-2007-208858.

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Contributing Institute(s):

1. Theoretische Nanoelektronik (PGI-2)

Research Program(s):

1. Physik der Hadronen und Kerne (FUEK413) (FUEK413)
2. 421 - Frontiers of charge based Electronics (POF2-421) (POF2-421)

Appears in the scientific report 2010

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