Lattice match in density functional calculations: ice Ih vs. beta-AgI.
Density functional optimizations of the crystal parameters of ice Ih and beta-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.
Feibelman
Peter J
PJ
Sandia National Laboratories, Albuquerque, NM 87185-1415, USA.