Physics – Condensed Matter – Materials Science
Scientific paper
2011-01-11
Phys. Rev. B 83, 094117 (2011)
Physics
Condensed Matter
Materials Science
3 figures, 2 tables. Accepted for publication in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.83.094117
We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih. Quantitative agreement is found between theory and experiment for ice VIII, which is the most ordered phase. Robust signatures of the oxygen disorder are identified in the momentum density for the VIII-VII ice phase transition. The unique aspect of this work is the determination of the fraction n_e of electron directly involved in phase transitions as well as the use of position space signatures for quantifying oxygen site disorder.
Barbiellini Bernardo
Bellin Ch.
Buslaps Thomas
Klotz Stefan
Rousse G.
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