Condensed phase ionic polarizabilities from plane wave density functional theory calculations.
J Chem Phys
; 125(14): 144104, 2006 Oct 14.
Article
en En
| MEDLINE
| ID: mdl-17042576
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.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2006
Tipo del documento:
Article
País de afiliación:
Reino Unido