http://www.cnr.it/ontology/cnr/individuo/prodotto/ID324097
Far-infrared spectrum of ice Ih: A first-principles study (Articolo in rivista)
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- Far-infrared spectrum of ice Ih: A first-principles study (Articolo in rivista) (literal)
- Anno
- 2011-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1103/PhysRevB.84.024103 (literal)
- Alternative label
Profeta, G.; Scandolo, S. (2011)
Far-infrared spectrum of ice Ih: A first-principles study
in Physical review. B, Condensed matter and materials physics
(literal)
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- Profeta, G.; Scandolo, S. (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
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- ISI Web of Science (WOS) (literal)
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- University of Aquila; Abdus Salam International Centre for Theoretical Physics; IOM CNR (literal)
- Titolo
- Far-infrared spectrum of ice Ih: A first-principles study (literal)
- Abstract
- The dielectric properties of ice Ih in the translational far-infrared region (0-400 cm(-1)) have been investigated by means of density functional theory methods. We show that interpretation of the experimental data for the absorption coefficient requires a full account of proton disorder, an ab initio description of the electronic response, and a proper treatment of the longitudinal-optical-transverse-optical (LO-TO) splitting. The orientational average for the LO-TO splitting yields a broad range of values, and the average over proton disorder gives rise to a peak at 150 cm(-1) in the absorption spectrum of ice Ih. The peak is not present in ice XI, the ferroelectric state with lowest energy. Our study supports the notion that the far-IR dielectric properties of water aggregates are tightly related to local molecular order. (literal)
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