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Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Heaton, Robert J.; Madden, Paul A.; Clark, Stewart J.; Jahn, Sandro

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Authors

Robert J. Heaton

Paul A. Madden

Sandro Jahn



Abstract

A method is presented to allow the calculation of the dipole polarizabilities of ions and molecules in a condensed-phase coordination environment. These values will be useful for understanding the optical properties of materials and for developing simulation potentials which incorporate polarization effects. The reported values are derived from plane wave density functional theory calculations, though the method itself will apply to first-principles calculations on periodic systems more generally. After reporting results of test calculations on atoms to validate the procedure, values for the polarizabilities of the oxide ion and various cations in a range of materials are reported and compared with experimental information as well as previous theoretical results.

Citation

Heaton, R. J., Madden, P. A., Clark, S. J., & Jahn, S. (2006). Condensed phase ionic polarizabilities from plane wave density functional theory calculations. The Journal of Chemical Physics, 125(14), Article 144104. https://doi.org/10.1063/1.2357151

Journal Article Type Article
Acceptance Date Aug 30, 2006
Publication Date Oct 14, 2006
Deposit Date Jan 31, 2012
Publicly Available Date Aug 18, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 125
Issue 14
Article Number 144104
DOI https://doi.org/10.1063/1.2357151

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Copyright Statement
© 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 125, 144104 (2006) and may be found at http://dx.doi.org/10.1063/1.2357151





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