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dc.creatorSinger, Sherwin J.
dc.creatorKuo, Jer-Lai
dc.creatorHirsch, Tomas K.
dc.creatorKnight, Chris
dc.creatorOjamäe, Lars
dc.creatorKlein, Michael L.
dc.identifier.citationSherwin J. Singer et al, "Hydrogen-Bond Topology and the Ice VII/VIII and Ice Ih/XI Proton-Ordering Phase Transitions," Physical Review Letters 94, no. 13 (2005), doi:10.1103/PhysRevLett.94.135701en_US
dc.description.abstractThe existence of an ice Ih/XI proton-ordering transition to a low-temperature ferroelectric phase has sparked considerable debate in the literature. Electronic density functional theory calculations, extended using graph invariants, confirm that a transition to a low-temperature ferroelectric phase should occur. The predicted transition at 98 K is in qualitative agreement with the observed transition at 72 K, and the low-temperature phase is the ferroelectric phase determined in diffraction experiments. The theoretical methods used to predict the phase transition are validated by comparing their prediction to the well-characterized ice VII/VIII proton-ordering transition.en_US
dc.publisherAmerican Physical Societyen_US
dc.rights©2005 The American Physical Societyen_US
dc.titleHydrogen-Bond Topology and the Ice VII/VIII and Ice Ih/XI Proton-Ordering Phase Transitionsen_US

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