On the lattice dynamics of grey tin

The lattice dynamics of grey tin is studied by fitting a Born-von Karman model to the experimental neutron scattering data of Price and Rowe. In agreement with earlier conclusions drawn for Ge, it is found that fifth neighbor interactions are essential for achieving a good fit. New information is obtained concerning the values of the elastic constants and the Σ₂, Σ₄ branches of the dispersion curves. The density of phonon states is calculated employing the analytical integration method of Gilat and Raubenheimer. Calorimetric data for α-Sn agree reasonably with the results of the computation.     

Ground state and phonon spectrum of NiSi2

We have studied structural, electronic, elastic and dynamical properties of NiSi₂ by employing the plane wave pseudopotential method based on density functional theory within the local density approximation. The calculated lattice constant, bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with earlier available experimental and theoretical calculations. Numerical first-principles calculations of the elastic constants were used to calculate C₁₁, C₁₂ and C₄₄ for NiSi₂. The calculated electronic band structure has been compared with angle-resolved photoemission spectroscopy experimental data along the [100] and [111] symmetry directions. A linear response approach to density functional theory is used to derive the phonon dispersion curves and phonon partial density of states. Atomic displacement patterns for NiSi₂ at the Γ, X and L symmetry points are also presented.     

Optical phonon spectrum of germanium quantum dots

We have observed additional lines, shifted in both directions relative to the frequency of the bulk phonon of Ge, in the Raman scattering spectra from optical phonons in germanium quantum dots. The observed phonon modes are shown to be due to the straining of the quantum dots as a result of the lattice mismatch of the Ge and Si matrices. The observed frequency shifts, with allowance for optical-phonon localization effects, make it possible to determine the sizes of the regions with different strain states in the quantum dots. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 4, 279–283 (25 August 1999)     

The acoustic phonon spectrum of penrose tilings

The spectral weight function associated with the vibrational modes of a two-dimensional quasicrystal is studied numerically. It is found that plane waves corresponding to special symmetry points in reciprocal space are at least very nearly eigenstates of the system. Near periodicities in lineshape parameters plotted as a function of wavevector are found to occur, and the first Brillouin zone edge is identified with lattice parameters. The contribution of these modes to the specific heat is found to obey a two-dimensional Debye Law.     

The properties of one-dimensional quasiperiodic lattice's phonon spectrum

A numerical method with renormalization group transformation is used to study the scaling properties of phonon spectrum and its relevant state of one-dimensional quasiperiodic lattice which is constructed by reduced map. We find that the phonon spectrum at finite gaps' edges in the binary chain Fibonacci model is a Cantor-like set spectrum. The spectrum is singularly continuous and the state is a critical state.     

The one phonon Raman spectrum in microcrystalline silicon

The red shift and the broadening of the Raman signal from microcrystalline silicon films is described in terms of a relaxation in the q-vector selection rule for the excitation of the Raman active optical phonons. The relationship between width and shift calculated from the known dispersion relation in c-Si is in good agreement with available data. An increase in the decay rate of the optical phonons predicted on the basis of the same model is confirmed experimentally.     

A pseudopotential calculation of the phonon spectrum of aluminium

The phonon dispersion curves for Al are calculated from a theory based on Coulomb interactions among the ions and a local pseudopotential interaction between ions and conduction electrons. Conduction electron correlations are taken into account according to a theory of Singwiet al. ^1,2. A dielectric constant is constructed which satisfies the compressibility sum rule. This is especially important for longitudinal phonons. The agreement of the computed frequencies with the experimental dispersion curves of Stedman and Nilsson³ is good. Sites, sizes and widths of Kohn anomalies in the dispersion curves are also calculated. As expected the theoretical curves show larger anomalies than the experimental data. Finally a comparison is made with the recent calculations of Wallace⁴.     

Nonadiabatic effects in the phonon spectrum of metal compounds

It is shown that nonadiabatic corrections to the dispersion law of optical phonons in the region of small wave vectors in the case of branches, for which the vibration with a zero wave vector is not accompanied by the appearance of a dipole moment in the ionic lattice, are significant for all possible directions of the wave vector. If a dipole moment arises, nonadiabatic corrections reach a noticeable value only for the wave-vector directions that are almost perpendicular to the direction of the dipole moment.     

Long-wavelength surface phonon spectrum of W(001)

We calculate eigenvectors and local densities of long-wavelength phonon states for a (001) semi-infinite crystal of W, by a microscopic force constant approach. The results are discussed in relation to surface structure (relaxation) and to surface-sensitive spectroscopies.     

金属铅电子结构和声子谱的第一性原理计算

采用LDA的平面波赝势和密度泛函微扰理论(DFPT)方法计算了铅的晶体结构,电子能带,声子能量,并与实验数据进行了详细的比对.通过对电子结构的分析,发现铅没有宏观磁矩表现,电子能带在费米面处存在相交,说明铅具有强的金属性.发现在高对称q点附近,声子结构的计算与实验数据符合很好,而在对称性较低的X点附近,计算结果偏大于实验数据,导致了声子态密度计算结果"频移"现象的发生.结果表明,采用LDA的平面波赝势方法和DFPT方法计算铅的电子结构和声子能量切实可行,计算结果可靠.     

Raman spectrum of Si nanowires: temperature and phonon confinement effects

The Raman spectrum of Si nanowires (NWs) is a matter of controversy. Usually, the one-phonon band appears broadened and shifted. This behaviour is interpreted in terms of phonon confinement; however, similar effects are observed for NWs with dimensions for which phonon confinement does not play any relevant role. In this context, the temperature increase induced by the laser beam is recognized to play a capital role in the shape of the spectrum. The analysis of the Raman spectrum, under the influence of the heating induced by the laser beam, is strongly dependent on the excitation conditions and the properties of the NWs. We present herein an analysis of the Raman spectrum of Si NWs based on a study of the interaction between the laser beam and the NWs, for both ensembles of NWs and individual NWs, taking account of the temperature increase in the NWs under the focused laser beam and the dimensions of the NWs.     

Dynamical parameters and phonon spectrum of crystal In4Te3

Calculations of the phonon spectrum of an In₄Te₃ crystal in the central pair-interaction model neglecting long-range forces are reported. The model developed contains 19 unknown parameters, which were determined from experimental values of the displacements of individual sublattices in the unit cell and from the change in the basis vectors as a result of hydrostatic pressure. The phonon spectrum obtained contains a large number of low-frequency optical branches, deforming the acoustic branches. Fiz. Tverd. Tela (St. Petersburg) 41, 1843–1847 (October 1999)     

Localized phonon states at the edge of the continuous spectrum

An analysis is made of the influence of defects on the averaged Green’s function of optical phonons whose imaginary part is proportional to the cross section for Raman one-phonon light scattering, which depends on the frequency transfer. A variant of the “cross” technique which can take into account the localized states at defects is used. The defects are assumed to be two-dimensional (of the dislocation type) at which localized states exist near the edge of the continuous spectrum interacting weakly with the defect. As a result of this interaction, which depends on the defect concentration, the states of the continuous spectrum are shifted and broadened, the inhomogeneous broadening depending strongly on the frequency transfer (phonon density of states effect), which leads to asymmetry of the Raman line. The defect concentration also influences the localized states which interact mainly via band states.     

TATB晶体声子谱及比热容的第一性原理研究

利用第一性原理并结合vd W-DF2范德瓦耳斯力校正研究了TATB(C6H6O6N6)晶体声子谱及比热容.采用冷冻声子法计算了TATB晶体声子谱和声子态密度,发现在2.3 THz附近TATB声子态密度最大,证实了太赫兹光谱实验观察到的2.22 THz附近的强吸收峰.基于声子态密度研究了振动模式对比热容的贡献,分析结果表明,常温下0—27.5 THz频段振动模式贡献了比热容的93.7%.同时比较了升温过程中振动模式对比热容的贡献,指出TATB热分解的引发键是C—NO_2键断裂的可能性更大.     

Influence of phonon dispersion and exciton spectrum on the energy spectrum of magnetopolarons in a quantum well

An analysis is made of the influence of the spatial dispersion of LO phonons and the exciton effect on the energy spectrum of magnetopolarons in a quantum well. It is shown that in optical experiments where light is incident normally on the plane of the quantum well, a discrete spectrum of magnetopolarons is observed. Both the phonon dispersion and the Coulomb attraction of an electron and a hole may lead to a shift of the discrete magnetopolaron energy levels and additional contributions to the broadening of various levels.