Polar Quasi-Confined Optical Phonon Modes in Wurtzite Quasi-One-Dimensional GaN/Al_xGa_(1-x)N Quantum Well Wires

Based on the dielectric continuum model and Loudon＇s uniaxial crystal model,quasi-confined （QC） optical phonon modes and electron-QC phonon coupling functions in quasi-one-dimensional （QID） wurtzite quantum well wires （QWWs） are deduced and analyzed. Numerical calculations on an AIN/GaN/AIN wurtzite QWW are performed. The results reveal that the dispersions of the QC modes are quite obvious only when the free wavenumber kz in the z-direction and the azimuthal quantum number m are small. The reduced behavior of the QC modes in wurtzite quantum systems is clearly observed. Through the discussion of the electron-QC mode coupling functions,it is found that the lower-frequency QC modes in the high-frequency region play a more important role in the electron-QC phonon interactions. Moreover,our computations also prove that kz and m have a similar influence on the electron-QC phonon coupling properties.

Interface-Optical-Phonon Modes in Quasi-one-dimensional Wurtzite Rectangular Quantum Wires

By employing the dielectric continuum model and Loudon＇s uniaxial crystal model, the interface optical （IO） phonon modes in a freestanding quasi-one-dimensional （Q1D） wurtzite rectangular quantum wire are derived and analyzed. Numerical calculation on a freestanding wurtzite GaN quantum wire is performed. The resulte reveal that the dispersion frequencies of IO modes sensitively depend on the geometric structures of the Q1D wurtzite rectangular quantum wires, the free wave-number kz in z-direction and the dielectric constant of the nonpolar matrix. The degenerating behavior of the IO modes in Q1D wurtzite rectangular quantum wire has been clearly observed in the case of small wave-number kz and Iarge ratio of length to width of the rectangular crossing profile. The limited frequency behaviors of IO modes have been analyzed deeply, and detailed comparisons with those in wurtzite planar quantum wells and cylindrical quantum wires are also done. The present theories can be looked on as a generalization of that in isotropic rectangular quantum wires, and it can naturally reduce to the case of Q1D isotropic quantum wires once the anisotropy of the wurtzite material is ignored.

Topological Phonon Modes in a Two-Dimensional Wigner Crystal

We investigate the spin-orbit coupling effect in a two-dimensional （2D） Wigner crystal. It is shown that sufficiently strong spin-orbit coupling and an appropriate sign of g-factor could transform the Wigner crystal to a topological phonon system. We demonstrate the existence of chiral phonon edge modes in finite size samples, as well as the robustness of the modes in the topological phase. We explore the possibility of realizing the topological phonon system in 2D Wigner crystals confined in semiconductor quantum wells/heterostructure. It is found that the spin-orbit coupling is too weak for driving a topological phase transition in these systems. It is argued that one may look for topological phonon systems in correlated Wigner crystals with emergent effective spin-orbit coupling.

Optical and acoustic phonon modes confined in gallium phosphide nanoparticles

The main aim of this paper is to discuss the confinement effects on the optical and acoustic phonon vibrational modes in gallium phosphide（GaP） nanoparticles（cylindric grain）.The Raman scattering from the GaP nanoparticles was investigated.It was found that the red-shifts of the longitudinal optical（LO） mode and transverse optical（TO） mode were 15 cm？1 and 13.8 cm？1,respectively.It is generally accepted that the red-shifts of the optical phonon modes are due to the presence of smaller nanosized particles（～1.2 nm） acting as the nanoclustered building blocks of the GaP nanoparticles.In the low frequency Raman spectrum,a set of Stokes lines with almost the same spacing was clearly observed.The scattering feature originates from the discrete phonon density of states of the nanoclustered building blocks.According to Lamb＇s vibrational theory,the Raman shift wavenumbers of the spheroidal mode and torsional mode of the lowest energy surface modes for the nanoclustered building blocks were calculated.Good agreement can be achieved between the calculated results and the observed scattering peaks.These results indicate that the corresponding Raman peaks are due to scattering from the localized acoustic phonons in the nanoclustered building blocks in the GaP nanoparticles.

Unconventional phonon spectra and obstructed edge phonon modes

Based on the elementary band representations(EBR),many topologically trivial materials are classified as unconventional ones(obstructed atomic limit),where the EBR decomposition for a set of electronic states is not consistent with atomic valenceelectron band representations.In the work,we identify that the unconventional nature can also exist in phonon spectra,where the EBR decomposition for a set of well-separated phonon modes is not consistent with atomic vibration band representations(ABR).The unconventionality has two types:typeⅠis on an empty site;and typeⅡis on an atom site with non-atomic vibration orbitals.The unconventionality is described by the nonzero real-space invariant at the site.Our detailed calculations show that the black phosphorus(BP)has the typeⅠunconventional phonon spectrum,while 1H-Mo Se_(2)has the typeⅡone,although their electronic structures are also unconventional.Accordingly,the obstructed phonon modes are obtained for two types of unconventional phonon spectra.

Correlate phonon modes with ion transport via isotope substitution

Understanding the correlations between lattice dynamics(phonons) and ion transport is important for improving the ionic conductivity of solid-state electrolytes. This understanding largely hinges on selective tuning or excitation of specific phonon modes without changing the chemical environments of atoms, which is, however, challenging to be achieved. In this work, we used ~6Li isotope substitution to selectively change the phonon properties associated with lithium, without introducing additional defects or disorders which would affect the ion transport properties. The changes in the phonon modes were then related to ion transport properties through impedance measurements and deep potential molecular dynamics simulations. Our results demonstrated that lower lithium vibration frequency leads to higher ionic conductivity and lower activation energy in the garnet solid-state electrolyte of Li_(6.4)La_(3)Zr_(1.4)Ta_(0.6)O_(12). We furthermore quantified the effect of lithium-related phonons on the migration entropy and attempt frequency, which would be difficult to be achieved otherwise. Our work suggests an effective isotope substitution method to decouple the effect of phonon modes to ion transport from that of other complex structural factors. The obtained insights can contribute to innovative understanding of ion transport in solids and strategies to optimize the ionic conductivity of solid-state electrolytes.

Electron-Phonon Interaction in an Annular Quantum Dot

The confined longitudinal-optical （LO） phonon and surface-optical （SO） phonon modes of a free-standing annular cylindrical quantum dot are derived within the framework of dielectric continuum approximation. It is found that there exist two types of SO phonon modes： top SO （TSO） mode and side SO（SSO） mode in a cylindrical quantum annulus. Numerical calculation on CdS annulus system has been performed. Results reveal that the two different solutions of SSO mode distribute mainly at the inner or outer surfaces of the annulus. The dispersion relations and the coupling intensions of phonons in a quantum annulus are compared with those in a cylindrical quantum dot. It is found that the dispersion relations of the two different structures are similar, but the coupling intension of the phonon-electron interaction in quantum annulus is larger than that in quantum dot. The Hamiltonians describing the free phonon modes and their interactions with electrons in the system are also derived.

Vibration Spectrums of Polar Interface Optical Phonons in GaAs／AlAs Cylindrical Quantum Dots

The dispersions of the top interface optical phonons and the side interface optical phonons in cylindrical quantum dots are solved by using the dielectric continuum model. Our calculation mainly focuses on the frequency dependence of the IO phonon modes on the wave-vector and quantum number in the cylindrical quantum dot system.Results reveal that the frequency of top interface optical phonon sensitively depends on the discrete wave-vector in z direction and the azimuthal quantum number, while that of the side interface optical phonon mode depends on the radial and azimuthal quantum numbers. These features are obviously different from those in quantum well, quantum well wire,and spherical quantum dot systems. The limited frequencies of interface optical modes for the large wave-vector or quantum number approach two certain constant values, and the math and physical reasons for this feature have been explained reasonably.

Phonon States and Dispersive Spectra of Polar Optical Phonons in Quasi-One-Dimensional Nanowires of Wurtzite ZnO and Zinc-Blend MgO Semiconductors

Within the framework of the macroscopic dielectric continuum model and Loudon＇s uniaxial crystal model, the phonon modes of a wurtzite/zinc-blende one-dimensional （1D） cylindrical nanowire （NW） are derived and studied. The analytical phonon states of phonon modes are given. It is found that there exist two types of polar phonon modes, i.e. interface optical （IO） phonon modes and the quasi-confined （QC） phonon modes existing in 1D wurtzite/zinc-blende NWs. Via the standard procedure of field quantization, the Fr6hlich electron-phonon interaction Hamiltonians are obtained. Numerical calculations of dispersive behavior of these phonon modes on a wurtzite/zinc-blende ZnO/MgO NW are performed. The frequency ranges of the IO and QC phonon modes of the ZnO/MgO NWs are analyzed and discussed. It is found that the IO modes only exist in one frequency range, while QC modes may appear in three frequency ranges. The dispersive properties of the IO and QC modes on the free wave-number kz and the azimuthal quantum number m are discussed. The analytical Hamiltonians of electron-phonon interaction obtained here are quite useful for further investigating phonon influence on optoelectronics properties of wurtzite/zinc-blende 1D NW structures.

Evolution of the 128-cm^(-1) Raman phonon mode with temperature in Ba(Fe_(1-x)Co_x)_2As_2(x=0.065 and 0.2)

We report electronic Raman scattering measurements on Ba（Fei1-xCox）2As2（x = 0.065 and 0.2） single crystals with Raman shifts from 9 cm^-1 up to 600 cm^-1 in the symmetry of Blg with respect to 1 Fe unit cell.When the crystals are cooled down,the evident quasielastic peaks of Raman spectra occur only in the crystal with x = 0.065,which is due to the contribution of orbital ordering between xz and yz Fe 3d orbitals,as we reported in another work.Here,we analyze the Eg phonon at 128 cm^-1,which has the same function form of its Raman tensors as those of xz and yz Fe 3d orbitals in these two crystals respectively.Unlike their electronic continuums,no anomalies are found in the Eg phonons of these two samples,which simply follows the expressions corresponding to the anharmonic phonon decay into acoustic phonons with the same frequencies and opposite momenta.Our results indicate that the structural and magnetic phase transition might be completely suppressed by chemical doping and there is not any indication of coupling between charge nematicity and Eg phonon mode from our experimental results,which is consistent with the results in our previous work.

Evolution of the 251 cm-1 temperature in infrared phonon mode with Ba0.6K0.4Fe2As2

The far-infrared optical reflectivity of an optimaUy doped Ba1-xKxFe2As2 （x = 0.4） single crystal is measured from room temperature down to 4 K. We study the temperature dependence of the in-plane infrared-active phonon at 251 em-1. This phonon exhibits a symmetric line shape in the optical conductivity, suggesting that the coupling between the phonon and the electronic background is weak. Upon cooling down, the frequency of this phonon continu- ously increases, following the conventional temperature dependence expected in the absence of a structural or magnetic transition. The intensity of this phonon is temperature independent within the measurement accuracy. These observa- tions indicate that the structural and magnetic phase transition might be completely suppressed by chemical doping in the optimally doped Bao.6Ko.4Fe2As2 compound.

Anomalous low-temperature heat capacity in antiperovskite compounds

The low-temperature heat capacities are studied for antiperovskite compounds AX M_3（A = Al, Ga, Cu, Ag, Sn, X = C,N, M = Mn, Fe, Co）. A large peak in（C- γ T）/T^3 versus T is observed for each of a total of 18 compounds investigated,indicating an existence of low-energy phonon mode unexpected by Debye T^3 law. Such a peak is insensitive to the external magnetic field up to 80 k Oe（1 Oe = 79.5775 A·m-1）. For compounds with smaller lattice constant, the peak shifts towards higher temperatures with a reduction of peak height. This abnormal peak in（C- γ T）/T^3 versus T of antiperovskite compound may result from the strongly dispersive acoustic branch due to the heavier A atoms and the optical-like mode from the dynamic rotation of X M_6 octahedron. Such a low-energy phonon mode may not contribute negatively to the normal thermal expansion in AX M_3 compounds, while it is usually concomitant with negative thermal expansion in open-structure material（e.g., ZrW_2O_8, Sc F_3）.

Raman spectroscopic study of ceramic Sr2Bi4Ti5O18

Raman spectra of ceramic Sr2Bi4Ti5O18 （SBTi5） are reported to consist of four different Raman bands. Temperature-dependent spectra reveal the relationship between the lattice vibration and the material＇s structure. There appears a relatively large change in structure of the material at about 273K, The anharmonic potential of the material has a great influence on its phonon mode full width at half maximum （FWHM）, which can be expressed by a function of temperature. Theoretical fittings of the FWHMs for the two modes at around 312 cm^-1 and 464cm^-1 indicate that the latter phonon mode is more anharmonic than the former one.

Rapid Synthesis and FT-Raman Spectroscopic Study of Lanthanum Modified Lead Titanate Nanocrystals

Pb_ 1-xLa_xTi_ 1-x/4O_3 nanocrystals with different amounts of lanthanum were prepared by modified sol-gel method and detected by FT-Raman spectra at 288 and 378 K, respectively. The improved synthetic technique used in this paper could obtain nanocrystals with apparently promoted synthetic speed from a few days to several hours (4 times faster of hydrolytic process than that of traditional sol-gel method and reduced preparation period of gel from 24 h to several hours) at relatively lower temperature by hydrolysis of sol to gel through adding methyl alcohol/water solution into sol under vigorous stirring and annealed the fresh gel directly. The effects of lanthanum′s amount, annealed temperature and nanocrystals′ grain size of Pb_ 0.9La_ 0.1Ti_ 0.975O_3 nanocrystals on frequency, shape and width of the phonon peak were also discussed in detail.

First principles study and comparison of vibrational and thermodynamic properties of XBi(X=In,Ga,B,Al)

In the present work, vibrational and thermodynamic properties of XBi（X = B, Al, Ga, In） compounds are compared and investigated. The calculation is carried out using density functional theory（DFT） within the generalized gradient approximation（GGA） in a plane wave basis, with ultrasoft pseudopotentials. The lattice dynamical properties are calculated using density functional perturbation theory（DFPT） as implemented in Quantum ESPRESSO（QE） code. Thermodynamic properties involving phonon density of states（DOS） and specific heat at constant volume are investigated using quasiharmonic approximation（QHA） package within QE. The phonon dispersion diagrams for InBi, GaBi, BBi, and AlBi indicate that there is no imaginary phonon frequency in the entire Brillouin zone, which proves the dynamical stability of these materials. BBi has the highest thermal conductivity and InBi has the lowest thermal conductivity. AlBi has the largest and GaBi has the smallest reststrahlen band which somehow suggests the polar property of XBi materials. The phonon gaps for InBi, GaBi, BBi and AlBi are about 160 cm^-1, 150 cm^-1, 300 cm^-1, and 150 cm^-1, respectively. For all compounds,the three acoustic modes near the gamma point have a linear behavior. C_V is a function of T-3 at low temperatures while for higher temperatures it asymptotically tends to a constant as expected.

Phonon Excitation and Energy Redistribution in Phonon Space for Energy Dissipation and Transport in Lattice Structure with Nonlinear Dispersion

We first propose fundamental solutions of wave propagation in dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive chain and homogenous harmonic chain using stationary phase approximation. Solution is also compared with numerical results from molecular dynamics （MD） simulations. Locally dominant phonon modes （k-space） are introduced based on these solutions. These locally defined spatially and temporally varying phonon modes k（x, t） are critical to the concept of the local thermodynamic equilibrium （LTE）. Wave propagation accompanying with the nonequilibrium dynamics leads to the excitation of these locally defined phonon modes. It is found that the system energy is gradually redistributed among these excited phonons modes （k-space）. This redistribution process is only possible with nonlinear dispersion and requires a finite amount of time to achieve a steady state distribution. This time scale is dependent on the spatial distribution （or frequency content） of the initial perturbation and the dispersion relation. Sharper and more concentrated perturbation leads to a faster energy redistribution and dissipation. This energy redistribution generates localized phonons with various frequencies that can be important for phonon-phonon interaction and energy dissipation in nonlinear systems. Depending on the initial perturbation and temperature, the time scale associated with this energy distribution can be critical for energy dissipation compared to the Umklapp scattering process. Ballistic type of heat transport along the harmonic chain reveals that at any given position, the lowest mode （k = O） is excited first and gradually expanding to the highest mode （km^（x,t））, where km^（x,t） can only asymptotically approach the maximum mode kB of the first Brillouin zone （kmax（x,t） --~ kB）. NO energy distributed into modes with k_max（x,t） 〈 k 〈 k^B demonstrates that the local thermodynamic equilibrium cannot be established in harmonic chain. Energy is shown to be uniformly distributed in all available phonon modes k ≤ _max（x, t） at any position with heat transfer along the harmonic chain. The energy flux along the chain is shown to be a constant with time and proportional to the sound speed （ballistic transport）. Comparison with the Fourier＇s law leads to a time-dependent thermal conductivity that diverges with time.

One-phonon resonant electron Raman scattering in multilayer coaxial cylindrical Alx Gal_xAs/GaAs quantum cables＊

We have presented a theoretical calculation of the differential cross section （DCS） for the electron Ra- man scattering （ERS） process associated with the interface optical （IO） and surface optical （SO） phonons in mul- tilayer coaxial cylindrical AlxGal-xAs/GaAs quantum cables （QC）. We consider the Frohlich electron-phonon interaction in the framework of the dielectric continuum approach. The selection rules for the processes are stud- ied. Singularities are found to be sensitively size-dependent and by varying the size of the QC, it is possible to control the frequency shift in the Raman spectra. A discussion of the phonon behavior for the QC with different size is presented. The numerical results are also compared with those of experiments.

Polar Optical Vibration Modes in Semiconductor Superlattices

The investigation of the polar optical vibration modes in semiconductor superlattices by different models are reviewed. It is emphasized that the simple analytic representations of the lattice modes calculated with the dipole oscillator model have introduced the double boundary condition that both the electrostatic potential and optical displacement vanish at the interfaces and have found wide acceptance. They have been referred to as the Huang Zhu model. It is pointed out that its improved simulation version is essentially the dielectric continuum model taking account of phonon dispersion and subject to the double boundary condition.

Interface-facilitated energy transport in coupled Frenkel-Kontorova chains

The role of interface couplings on the energy transport of two coupled Frenkel-Kontorova （FK） chains is explored through numerical simulations. In general, it is expected that the interface cou- plings result in the suppression of heat conduction through the coupled system due to the additional interface phonon-phonon scattering. In the present paper, it is found that the thermal conductivity increases with increasing intensity of interface interactions for weak inter-chain couplings, whereas the heat conduction is suppressed by the interface interaction in the case of strong inter-chain couplings. Based on the phonon spectral energy density method, we demonstrate that the enhance- ment of energy transport results from the excited phonon modes （in addition to the intrinsic phonon modes）, while the strong interface phonon-phonon scattering results in the suppressed energy transport.

A new two-dimensional Te Se_2 semiconductor: indirect to direct band-gap transitions

A novel two-dimensional（2D） Te Se_2 structure with high stability is predicted based on the first-principles calculations. As a semiconductor, the results disclose that the monolayer Te Se_2 has a wide-band gap of 2.392 e V. Interestingly, the indirect-band structure of the monolayer Te Se_2 transforms into a direct-band structure under the wide biaxial strain（0.02–0.12）. The lower hole effective mass than monolayer black phosphorus portends a high carrier mobility in Te Se_2 sheet. The optical properties and phonon modes of the few-layered Te Se_2 were characterized. The few-layer Te Se_2 shows a strong optical anisotropy. Specially, the calculated results demonstrate that the multilayer Te Se_2 has a wide range of absorption wavelength. Our result reveals that Te Se_2 as a novel 2D crystal possesses great potential applications in nanoscale devices, such as high-speed ultrathin transistors, nanomechanics sensors, acousto-optic deflectors working in the UV-vis red region and optoelectronic devices.