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https://apo.ansto.gov.au/dspace/handle/10238/5443| Title: | Ab initio parametrized polarizable force field for rutile-type SnO2 |
| Authors: | Miiller, W Kearley, GJ Ling, CD |
| Keywords: | Molecular dynamics method Simulation Capacity Phonons Pressure range mega pa 10-100 Rutile |
| Issue Date: | 1-May-2012 |
| Publisher: | Springer |
| 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 |
| 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. |
| Gov't Doc #: | 4604 |
| URI: | http://dx.doi.org/10.1007/s00214-012-1216-9 http://apo.ansto.gov.au/dspace/handle/10238/5443 |
| ISSN: | 1432-881X |
| Appears in Collections: | Journal Articles |
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