SnO_2
PHONON
K.Parlinski and Y.Kawazoe,
Ab initio study of phonons in rutile structure
of SnO_2 under pressure,
European Phys.J B 13, 679 (2000).
Crystal: Tin dioxide SnO_2
Software: Ab initio VASP ver. 3.8
Space group: tetragonal, P4_2/mnn (D_4h^14) (Z=2)
Lattice constants: a=4.6809, c=3.1790 angst.
Supercell: 2x2x2 and 1x1x8.
Pseudopotentials: ultrasoft of Vanderbilt.
k-points: 2x2x2 and 4x4x1, respectively.
LO/TO splitting found in 1x1x8 supercell by
extrapolation of LO mode to k=0.
Soft mode found under pressure. It induces ferroelastic
phase transition.
Phonon dispersion relations of tin dioxide SnO_2:
See:
