TY - JOUR
T1 - First-principles determination of the soft mode in cubic ZrO2
AU - Parlinski, K.
AU - Li, Z. Q.
AU - Kawazoe, Y.
PY - 1997/1/1
Y1 - 1997/1/1
N2 - A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ZrO2 are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc supercell. This size of the supercell gives “exact” phonon frequencies at γ, X, L, W Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the X point, in agreement with the experimentally observed cubic to tetragonal phase transition.
AB - A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ZrO2 are found using a supercell method in the local-density approximation. The force constants are determined from the Hellmann-Feynman forces induced by the displacement of an atom in the 2×2×2 fcc supercell. This size of the supercell gives “exact” phonon frequencies at γ, X, L, W Brillouin zone points. The phonon dispersion curves show a pronounced soft mode at the X point, in agreement with the experimentally observed cubic to tetragonal phase transition.
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U2 - 10.1103/PhysRevLett.78.4063
DO - 10.1103/PhysRevLett.78.4063
M3 - Article
AN - SCOPUS:0041329260
SN - 0031-9007
VL - 78
SP - 4063
EP - 4066
JO - Physical Review Letters
JF - Physical Review Letters
IS - 21
ER -