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Polarizable interatomic force field for TiO2 parametrized using density functional theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-4341-5663
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2010 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 81, 134108- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2010. Vol. 81, 134108- p.
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-64407DOI: 10.1103/PhysRevB.81.134108ISI: 000277207900024OAI: diva2:483077
QC 20120126Available from: 2012-01-24 Created: 2012-01-24 Last updated: 2012-01-26Bibliographically approved

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Bergqvist, Lars
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