Lattice dynamics of Nb3Sn at 300 K

The phonon dispersion curves have been calculated from a microscopic model for Nb₃Sn at 300 K and are in good agreement with the available inelastic neutron scattering data. The calculated phonon density of states exhibits the essential features of the experimental results obtained by incoherent inelastic neutron scattering.     

Raman scattering from CuBr and CuI

Detailed temperature-dependent Raman spectra of CuI and CuBr are reported for the first time. Spectra have been recorded between room temperature and 6K. Peaks arising from scattering by the zone-center optic phonon modes have been identified and their frequencies compared with those determined by neutron scattering and infrared measurements. The LO phonon energy in CuBr is found to reflect the negative thermal expansion at low temperatures while the TO phonon frequency does not follow this behavior. Second-order features of the CuI spectrum are identified using available phonon dispersion curves.     

Phonon dispersion relations for potassium thiocyanate

Measurements of some low frequency phonon dispersion curves in potassium thiocyanate have been made using inelastic neutron scattering techniques. The measured phonon frequencies are presented along with ones calculated from a simple model comprising axially-symmetric force constants between nearest neighbour atoms. The applicability of such a model in describing the lattice dynamics of this crystal structure is discussed.     

Inelastic neutron scattering study of the lattice dynamics of LaCoO3

The lattice dynamics of lanthanum cobaltite is investigated using the coherent inelastic neutron scattering technique in a temperature range from 10 to 536 K, in which two phase transitions are observed: a change in the Co spin state and a metal-insulator phase transition. The measurements were performed using an IN8 high flux thermal neutron triple-axis spectrometer (ILL, Grenoble). Temperature changes in the phonon dispersion curves caused by the rearrangement of the electron and spin subsystems are found.     

Lattice dynamics of ZnO

Some phonon dispersion curves in ZnO have been determined by inelastic neutron scattering. Shell model calculations with 10 parameters were fitted to the neutron data, to optical frequencies and to dielectric constants. Good agreement was obtained including some elastic constants which were calculated from the model.     

Lattice dynamics of cupric oxide

By inelastic neutron scattering we have measured phonon dispersion curves of CuO in several directions. The phonon data are well reproduced by a 22 parameter rigid ion model. Various models with reduced numbers of fit parameters are described.     

Phonon dispersion in aluminium arsenide and antimonide

The phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model. The results obtained from this model are compared with the experimental values wherever it is available. Since there is no complete experimental phonon dispersion curves for AlAs, we could not compare our calculated results, but the results of AlSb have been compared with the inelastic neutron scattering measurements at 15 K. However, we compare the phonon frequencies of AlAs and AlSb at critical points of the Brillouin zone obtained by our calculations and Raman spectroscopy measurements. This model predicts the phonon modes satisfactorily in all the symmetry directions of the Brillouin zone (BZ). The spectrum has similar features as observed in other III–V compound semiconductors.     

Phonon anomalies in mixed valent CeSn3

Inelastic neutron scattering techniques have been used to measure the phonon dispersion curves of CeSn₃ and LaSn₃. Close to the zone boundary in the [111] symmetry direction pronounced differences were observed between the measured phonon frequencies of these two compounds.     

Temperature dependence of Raman linewidth and shift in CuI

The temperature dependence of the optical phonon linewidth and frequency shift in CuI has been measured in the temperature range of 4.2 ～ 300 K. Utilizing phonon dispersion curves obtained from neutron scattering measurements, the linewidths and frequency shifts are calculated in terms of three-phonon interactions proposed by Pine and Tannenwald. The experimental results for the change in linewidth and frequency with temperature are in good agreement with this theory.     

Simple shell model for phonon dispersion of nonstoichiometric Niobium Carbide

A simple shell model for the acoustic dispersion curves of ideal and nonstoichiometric Niobium Carbide (measured by neutron scattering) is presented. The main emphasis is put on a qualitative understanding of the rather sharp dips, observed in some of the branches, and their extreme sensitivity to C-vancancies. The one phonon cross section of the defect crystal is calculated in various approximations. Large phonon shifts and broadenings are obtained in the dip regions in good agreement with experimental results.     

Lattice dynamics of black phosphorus

Phonon dispersion curves of black phosphorus are calculated using the force constant model, in which the valence force model is assumed for intralayer interatomic interactions and the axially symmetric force model for interlayer ones. Ten force constants in all are determined by “least-squares” fitting to optical Г-phonons and the symmetry relations between sound velocities. The phonon dispersion curves calculated are applied successfully to interpretation of experiments on the first and second order Raman spectra, effective Debye temperature, and inelastic neutron scattering. Large discrepancy between the calculated and observed linear compressibilities exists.     

Phonon spectra of <Emphasis Type="Italic">L</Emphasis>1<Subscript>2</Subscript> Ni<Subscript>3</Subscript>Al and <Emphasis Type="Italic">B</Emphasis>2 NiAl: Ab initio calculations

Phonon spectra and phonon density of states of intermetallic compounds Ni₃Al and NiAl are studied using the ab initio linear-response method. The calculated phonon dispersion curves agree well with the inelastic neutron scattering data available for the crystals under study.     

Phonon properties of rare earth ytterbium pnictides

We report for the first time the complete phonon dispersion curves for the ytterbium pnictide compounds (YbN, YbP and YbAs) using a breathing shell model to establish their predominant ionic nature. The calculated results also show that this group of rare earth compounds does not show any elastic and phonon anomalies which are the characteristic features of other rare earth compounds. We emphasize the need for further Raman and neutron scattering measurements.     

Structure factors and phonon dispersion in liquid Li<Subscript>0.61</Subscript>Na<Subscript>0.39</Subscript> alloy

The phonon spectra for liquid Li and Na have been computed through the phenomenological model of Bhatia and Singh for disordered systems like liquids and glasses and the obtained results have been compared with the available data obtained by inelastic neutron scattering (INS) and inelastic X-ray scattering (IXS) experiments. The effective pair potentials and their space derivatives are important ingredients in the computation of the dispersion curves. The pair potentials are obtained using the pseudo-potential theory. The empty core model proposed by Ashcroft is widely used for pseudo-potential calculations for alkali metals. But, it is thought to be unsuitable for Li because of its simple 1s electronic structure. However, it can be used with an additional term known as Born-Mayer (BM) core term. The influence of the BM core term on the phonon dispersion is discussed. The same pseudo-potential formalism has been employed to obtain the dispersion relation in liquid Li_0.61Na_0.39 alloy. Apart from the phonon spectra, the Ashcroft-Langreth structure factors in the alloy are derived in the Percus-Yevick approximation.     

Interatomic force constants and lattice vibrations of AlP,AlAs and AlSb

The interatomic force constants and the phonon dispersion curves of AlP, AlAs, and AlSb are obtained from the electronic theory of solids by using our presented binding force, which includes mainly covalent interactions in the pseudopotential formalism and partially ionic interactions. The potential-parameter, effective ionic charge and ionic fraction of AlP and AlAs are estimated from those of AlSb and other III–V tetrahedrally- bonded compounds in spite of no experimental information on the band- calculation and the neutron scattering data of AlP and AlAs. Numerical data for the crystal energy of AlP and AlAs are in good agreement with the observed data, and the obtained results for the phonon dispersion curves and bulk modulus are useful to study the lattice dynamics and anharmonic properties of these compounds.     

Determination of Phonon Dispersion Curves at Gigapascal Pressures by Inelastic X-ray Scattering

The study of phonon dispersion curves of materials under hydrostatic pressure provides important information such as the evolution of sound velocities, elastic constants, interatomic potentials, phase transition mechanisms, etc. Until very recently, coherent inelastic neutron scattering was the only spectroscopic technique, which allowed performing these types of studies up to typically 10 GPa. Today, inelastic X-ray scattering with meV energy resolution provides a complementary spectroscopic technique, where, using diamond anvil cell techniques, pressures beyond 100 GPa can be reached.     

Lattice dynamics of CuCl at 4.2°K

The deformable-ion model in the dipole approximation is used to calculate the phonon dispersion curves of CuCl at 4.2°K. A very good agreement with the neutron scattering data is obtained with only six adjustable parameters and the model parameters are quite reasonable.     

Lattice dynamics and inelastic neutron scattering experiments on andalusite,Al2SiO5

We report coherent inelastic neutron scattering measurements of the phonon dispersion relations and lattice dynamics shell model calculations of several microscopic and macroscopic properties of andalusite, Al₂SiO₅. Andalusite has an orthorhombic structure with 32 atoms/unit cell. The inelastic neutron scattering measurements (up to energy transfers of 45 meV) were carried out using the triple axis spectrometer at Dhruva reactor, India using a single crystal of andalusite and the phonon dispersion relations along the [100] direction have been measured. The shell model calculations have been used to compute the crystal structure, elastic constants, phonon frequencies, dispersion relations, density of states and the specific heat. The calculated results are in good agreement with available experimental data. The computed one-phonon neutron scattering structure factors based on the shell model have been very useful in the planning and analysis of the inelastic neutron scattering experiments.     

Inelastic neutron scattering to very high pressures

Progress in high-pressure and neutron scattering methods has recently allowed measurements of phonon dispersion curves of simple solids at high pressures to 10 GPa. In this technique single crystals of 10–25 mm³ volume are compressed by the Paris-Edinburgh cell and the phonon frequencies are measured on high-flux triple axis spectrometers. Detailed studies of the lattice dynamics of low-compressible systems are feasible, including measurements of mode Grüneisen parameters, elastic constants, and precursor effects of phase transitions. We describe the experimental set-up and illustrate its potential by results on semiconductors (Ge and GaSb) and metals (Fe and Zn) obtained at the LLB (Saclay) and ILL (Grenoble) reactor sources. This revised version was published online in July 2006 with corrections to the Cover Date.     

TiC lattice dynamics from ab initio calculations

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes. Received 23 February 1998