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Molecular dynamics studies of lattice vibrations of proton-ordered ice XI

✍ Scribed by H. Itoh; K. Kawamura

Book ID
108314216
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
41 KB
Volume
121-122
Category
Article
ISSN
0010-4655

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## Abstract We present a periodic density functional theory investigation of twoproton‐ordered phases of ice. Their equilibrium lattice parameters,relative stabilities, formation energies, and densities of states havebeen evaluated. Nine exchange‐correlation functionals, representativeof the genera