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Issue 32, 2008
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Lattice match in density functional calculations: ice Ihvs.β-AgI

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Abstract

Density functional optimizations of the crystal parameters of ice Ih and β-AgI imply lattice mismatches of 4.2 to 7.9%, in a survey of eight common, approximate (non-hybrid) functionals, too large to allow a meaningful contribution from Density Functional Theory to the discussion of the significance of lattice match in ice nucleation.

Graphical abstract: Lattice match in density functional calculations: ice Ihvs.β-AgI

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Publication details

The article was received on 19 May 2008, accepted on 12 Jun 2008 and first published on 07 Jul 2008


Article type: Paper
DOI: 10.1039/B808482N
Citation: Phys. Chem. Chem. Phys., 2008,10, 4688-4691
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    Lattice match in density functional calculations: ice Ihvs.β-AgI

    P. J. Feibelman, Phys. Chem. Chem. Phys., 2008, 10, 4688
    DOI: 10.1039/B808482N

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