Physics – Condensed Matter
Scientific paper
1994-04-26
Phys. Rev. B 50 (1994) 758
Physics
Condensed Matter
8 pages + 1 LaTeX figure, Revtex 3.0, SISSA-CM-94-002
Scientific paper
10.1103/PhysRevB.50.758
The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method. The calculated frequencies in the cubic phase of KNbO$_3$ and in the tetragonal ferroelectric phase are in good agreement with experimental data. For KTaO$_3$, the effect of lattice volume was found to be substantial on the frequency of the soft mode, but rather small on the relative displacement patterns of atoms in all three modes of the $T_{1u}$ symmetry. The TO frequencies in KTaO$_3$ are found to be of the order of, but somehow higher than, the corresponding frequencies in cubic KNbO$_3$.
Borstel G.
Neumann Thomas
Postnikov Andrei Viktor
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