ZrO_2
PHONON
K.Parlinski, Z.Q.Li and Y.Kawazoe,
First-principle determination of the soft mode in cubic ZrO_2,
Phys.Rev.Lett. 78, 4063-4066 (1997).
Crystal: Zirconia ZrO_2
Software: Ab initio Castep, MSI
Space group: cubic, Fa-3 (O_h^5) (Z=1)
Lattice constants: a=5.13 angst.
Supercell: 2x2x2
Pseudopotentials: Kleinman-Bylander form
k-points: 1x1x1 (Gamma point)
Phonon dispersion relations of zirconia ZrO_2:
See:
