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

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

50 pages, 14 figures

Scientific paper

We 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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-235350

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.