Ab initio parametrized polarizable force field for rutile-type SnO2
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Date
2012-05-01
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Springer
Abstract
We 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.
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Keywords
Molecular dynamics method, Simulation, Capacity, Phonons, Pressure range mega pa 10-100, Rutile
Citation
Miiller, 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/s00214-012-1216-9