Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice

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dc.creatorXu, Renjun
dc.creatorLiu, Zhiming
dc.creatorMa, Yanming
dc.creatorCui, Tian
dc.creatorLiu, Bingbing
dc.creatorZou, Guangtian
dc.date2007-12-31
dc.date.accessioned2026-07-07T08:52:10Z
dc.date.available2026-07-07T08:52:10Z
dc.descriptionWe report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed higher-pressure phase ice XIIIM (Refs. 1-2) (380GPa), ice XV (a new structure we derived from ice XIIIM) (300-380GPa), as well as the ambient pressure low-temperature phase ice XI. Different from many other materials, the band gap of ice X is found to be increasing linearly with pressure from 55GPa up to 290GPa, the electronic density of states (DOS) shows that the valence bands have a tendency of red shift (move to lower energies) referring to the Fermi energy while the conduction bands have a blue shift (move to higher energies). This behavior is interpreted as the high pressure induced change of s-p charge transfers between hydrogen and oxygen. It is found that ice X exists in the pressure range from 75GPa to about 290GPa. Beyond 300GPa, a new hydrogen-bonding structure with 50% hydrogen atoms in symmetric positions in O-H-O bonds and the other half being asymmetric, ice XV, is identified. The physical mechanism for this broken symmetry in hydrogen bonding is revealed.
dc.description50 pages, 14 figures
dc.identifierhttps://arxiv.org/abs/0801.0400
dc.identifierhttp://arxiv.org/abs/0801.0400
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/145191
dc.subjectMaterials Science
dc.titleAb initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice
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