Related papers: Soft phonon modes in rutile TiO$_2$
Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under…
Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly…
Soft phonon behavior associated with a structural phase transition from the low-temperature-orthorhombic (LTO) phase ($Bmab$ symmetry) to the low-temperature-tetragonal (LTT) phase ($P4_{2}/ncm$ symmetry) was investigated in…
We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…
In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe2As2 as a function of temperature. When cooling through the structural transition…
Inelastic neutron scattering is used to measure the temperature dependent phonon dispersion in Ca$_{2-x}$Sr$_{x}$RuO$_{4}$ ($x=0.4$, 0.6). The in-plane $\Sigma_{4}$ octahedral tilt mode softens significantly at the zone boundary of the high…
A comparative analysis of the structural phase transitions of EuTiO3 and SrTiO3 (at TS = 282 and 105 K, respectively) is made on the basis of phonon-dispersion and density functional calculations. The phase transition of EuTiO3 is predicted…
We present a study of the soft transverse optic phonon mode in SnTe in comparison to the corresponding mode in PbTe using inelastic neutron scattering and ab-initio lattice dynamical calculations. In contrast to previous reports our…
We measured phonon dispersion in single crystal EuTiO$_3$ using inelastic x-ray scattering. A structural transition to an antiferrodistortive phase was found at a critical temperature $T_0$=287$\pm$1 K using powder and single-crystal x-ray…
Comprehensive inelastic neutron-scattering measurements were performed to study the soft optical phonons in La2-xSrxCuO4 at x=0.10, 0.12 and 0.18. We found at x=0.18 that the softening of Z-point phonon, suggesting incipient structural…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
We report high-resolution inelastic x-ray measurements of the soft phonon mode in the charge-density-wave compound TiSe$_2$. We observe a complete softening of a transverse optic phonon at the L point, i.e. q = (0.5, 0, 0.5), at T ~…
Using a microscopic model of lattice vibrations in the STO(001) substrate, an additional 50 mev longitudinal optical (LO) interface mode is identified. The soft mode propagating mainly in the first TiO2 layer ("O chains") has stronger…
Single crystals of a ternary relaxor ferroelectric system, 0.29Pb(In1/2Nb1/2)O3-0.45Pb(Mg1/3Nb2/3)O3-0.26PbTiO3, have been studied using triple-axis based elastic and inelastic neutron scattering. Elastic diffuse scattering confirms the…
Slow dynamics of energy transfer between different phonon modes under the resonance conditions is considered. It may result in new effects in the inelastic and quasielastic neutron scattering spectra.
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
In a recent article, Gr\"{u}nebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile structure calculated with density functional theory within…
ZrW$_{2}$O$_{8}$ is the prototypical example of a material exhibiting negative thermal expansion (NTE). It is now widely accepted that in ZrW$_{2}$O$_{8}$, and in many other framework materials exhibiting NTE, a collection of low energy…
PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this…
We present a Raman scattering study of Ca$_2$RuO$_4$, in which we investigate the temperature-dependence of the lattice dynamics and the electron-phonon interaction below the metal-insulator transition temperature ({\it T}$_{\rm MI}$).…