Ab initio parametrized polarizable force field for rutile-type SnO2

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dc.contributor.authorMiiller, Wen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorLing, CDen_AU
dc.date.accessioned2014-04-16T06:53:12Zen_AU
dc.date.available2014-04-16T06:53:12Zen_AU
dc.date.issued2012-05-01en_AU
dc.date.statistics2014-04-16en_AU
dc.description.abstractWe report a new, polarizable classical force field for the rutile-type phase of SnO2, casserite. This force field has been parametrized using results from ab initio (density functional theory) calculations as a basis for fitting. The force field was found to provide structural, dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures. © 2012, Springer.en_AU
dc.identifier.citationMiiller, W., Kearley, G. J., & Ling, C. D. (2012). Ab initio parametrized polarizable force field for rutile-type SnO2. Theoretical Chemistry Accounts, 131(5), 1216-9. doi:10.1007/s00214-012-1216-9en_AU
dc.identifier.govdoc4604en_AU
dc.identifier.issn1432-881Xen_AU
dc.identifier.issue5en_AU
dc.identifier.journaltitleTheoretical Chemistry Accountsen_AU
dc.identifier.pagination1216-9en_AU
dc.identifier.urihttp://dx.doi.org/10.1007/s00214-012-1216-9en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5443en_AU
dc.identifier.volume131en_AU
dc.language.isoenen_AU
dc.publisherSpringeren_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectSimulationen_AU
dc.subjectCapacityen_AU
dc.subjectPhononsen_AU
dc.subjectPressure range mega pa 10-100en_AU
dc.subjectRutileen_AU
dc.titleAb initio parametrized polarizable force field for rutile-type SnO2en_AU
dc.typeJournal Articleen_AU
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