Condensed phase ionic polarizabilities from plane wave density functional theory calculations

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

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
• Public URL: https://durham-repository.worktribe.com/output/1518776