Journal article icon

Journal article

Condensed phase ionic polarizabilities from plane wave density functional theory calculations.

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 gener...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1063/1.2357151

Authors


Heaton, RJ More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
The Journal of chemical physics
Volume:
125
Issue:
14
Pages:
144104
Publication date:
2006-10-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:c3f1af46-93bf-406a-a13d-25da23ff04e6
Source identifiers:
416054
Local pid:
pubs:416054
Language:
English

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP