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Aiming to shed light on the possible existence of hybrid phonon-magnon excitations in multiferroic manganites, neutron scattering measurements have been undertaken at LLB and ILL on the particular case of hexagonal YMnO3. Our experiments focused on a transverse acoustic phonon mode polarized along the ferroelectric axis. The neutron data show that below the magnetic transition, this particular phonon...
We have studied negative thermal expansion (NTE) compounds with chemical compositions of NX2O8 and NX2O7 (N=Zr, Hf and X=W, Mo, V) and M2O (M=Cu, Ag) using the techniques of inelastic neutron scattering and lattice dynamics. There is a large variation in the negative thermal expansion coefficients of these compounds. The inelastic neutron scattering experiments have been carried out using polycrystalline...
The role that model compounds can play in understanding the vibrational eigenvectors of molecules is discussed. Assigning the spectra of model compounds is of particular importance and the individual-scaling approach, that has been used with isolated molecule ab-initio calculations, is outlined. Special emphasis is given to recent work on assigning the spectra of three 5–6 heterobicyclic systems;...
We review current research on minerals using inelastic neutron scattering and lattice dynamics calculations. Inelastic neutron scattering studies in combination with first principles and atomistic calculations provide a detailed understanding of the phonon dispersion relations, density of states and their manifestations in various thermodynamic properties. The role of theoretical lattice dynamics...
Phonons in a metal interact with conduction electrons which give rise to a finite linewidth. In the normal state, this leads to a Lorentzian shape of the phonon line. Density functional theory is able to predict the phonon linewidths as a function of wave vector for each branch of the phonon dispersion. An experimental verification of such predictions is feasible only for compounds with very strong...
NaNbO3 and (Sr,Ca)TiO3 exhibit an unusual complex sequence of temperature- and pressure-driven structural phase transitions. We have carried out lattice dynamical studies to understand the phonon modes responsible for these phase transitions. Inelastic neutron scattering measurements using powder samples were carried out at the Dhruva reactor, which provide the phonon density of states. Lattice dynamical...
Zirconia (ZrO2), yttria (Y2O3) and thorite (ThSiO4) are ceramic materials used for a wide range of industrial applications. The dynamical properties of these materials are of interest as they exhibit numerous interesting phase transitions at high temperature and pressure. Using a combination of inelastic neutron scattering and theoretical lattice dynamics we have studied the phonon spectra and thermodynamic...
We report here measurements of the phonon density of states and the lattice dynamics calculations of strontium tungstate (SrWO4). At ambient conditions this compound crystallizes to a body-centred tetragonal unit cell (space group I41/a) called scheelite structure. We have developed transferable interatomic potentials to study the lattice dynamics of this class of compounds. The model parameters have...
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