Fröhlich electron-interface and -propagating optical phonon interactions in a wurtzite multi-shell cylindrical heterostructure

Under the dielectric continuum model and Loudon's uniaxial crystal model, the polar optical phonon modes in a wurtzite multi-shell cylindrical heterostructure are analyzed and discussed. The analytical electrostatic potential functions are presented for all the five types of polar optical phonon modes including the interface optical (IO) modes, the propagating (PR) modes, the quasi-confined (QC) modes, the half-space-like (HSL) modes and the exactly confined (EC) modes. By adopting a transfer matrix method, the free IO and PR phonon fields and corresponding Fröhlich electron -IO and -PR interaction Hamiltonians are obtained via the method of electrostatic potential expansion. The analytical formulas are universal and can be applied to single, double and some complex cylindrical wurtzite quantum systems.     

Electron-interface-phonon interaction in wurtzite multilayer heterostructures

Within the framework of the dielectric-continuum model and Loudon's uniaxial crystal model, the equation of motion for the p-polarization field in a wurtzite quasi-two-dimensional multilayer heterostructure is solved exactly for the interface optical-phonon modes. The eigenvector, the dispersion relation and the electron-interface-phonon interaction Fröhlich-like Hamiltonian are derived using the transfer-matrix method. The analytical formulas are universal and can be applied to single heterojunctions, single/multiple quantum wells and superlattices.     

Polaronic effects in asymmetric quantum wire: An all-coupling variational approach

An all-coupling variational calculation based on Lee-Low-Pines-Huybrechts (LLPH) theory is performed to study the ground state and the first excited state in an asymmetric polar semiconductor quantum wire that is valid for the entire range of the electron-phonon coupling constant and arbitrary confinement length. It is shown that the polaronic effects are very important and size dependent, if the effective width of the wire is reduced below a certain length scale. It is also shown that asymmetry in a quantum wire can be used as an extra parameter to increase the stability of the polaron. Finally the theory is applied to a realistic CdS quantum wire.     

Details of coherent phonon motion in tellurium

We study impulsively excited coherent phonons in tellurium at various lattice temperatures and excitation densities. From a comparison with temperature-dependent reflectivity and X-ray scattering data, we infer the direction and estimate the amplitude of the coherent ionic motion. In addition, we show quantitatively that electronic weakening of the crystal forms the dominant contribution to a density-dependent red-shift of the phonon frequency.     

Microscopic foundation of the phenomenological few-level approach to coherent semiconductor optics

We present the results of inelastic neutron scattering experiments for Cr₂O₃ carried out using the single-crystal time-of-flight spectrometer PRISMA at ISIS (U.K.) as well as the three-axis spectrometer TAS-1 at JAERI(J). The collected data are analysed on the basis of phenomenological shell models showing convincing agreement between calculation and experiment both for the frequencies and intensities. All together the dispersion relations of 12 out of 20 phonon branches along the three-fold axis are determined. By a comparison with the Cr₂O₃ iso-type sapphire (Al₂O₃) it is found that the dynamical response of the oxygen ion is only little affected by the ionic substitution. The chromiumd electrons find their expression mainly in a strengthening of the metal-oxygen bonding. The problem of ionic polarizabilities is addressed in detail both for the oxygen and chromium ions.     

Three-body interaction and phonon dispersion relations in aluminium

Based on an ab initio cohesive energy calculation and a model of three-body interaction, the pair potential can be calculated using the Möbius inversion theorem in the theory of numbers. Then the atomic force constants and the phonon dispersion for A1 are evaluated both with and without three-body interaction. Compared with experiments, the results show that taking the three-body interaction into account considerably improves the dispersions. Contrary to previous work, the method for calculating the atomic force constants and phonon dispersions presented here is simple, with only two adjustable parameters.     

Dispersive phonon imaging of InAs

The phonon-focusing patterns of ballistic phonons in InAs are measured in the frequency range 0.1 to 1 THz, in an effort to test the global validity of lattice dynamics models for this semiconductor. Phonon caustic patterns depend sensitively on the shapes of constant frequency surfaces. Several tunnel-junction detectors with sensitivity onsets in this frequency range are used to measure dispersive shifts in the phonon caustics. The measured caustic positions are compared to those predicted by rigid-ion and bond-charge models. Similar to the case of InSb studied by Hebboul and Wolfe, a 6-parameter bond-charge model (BCM)-with force constants determined by neutron, X-ray, and Raman scattering-reproduces the phonon-imaging data both qualitatively and quantitatively. Comparisons of the focusing patterns with an 11-parameter rigid-ion model (RIM) do not show good agreement. New structures are predicted in the phononfocusing patterns at frequencies above about 1.2 THz — presently outside our experimental range-which are highly sensitive to the theoretical modeling.     

Electron-phonon interaction effects on the surface states in wurtzite nitride semiconductors

A variational approach is used to study the surface states of an electron in a semi-infinite wurtzite nitride semiconductor. The surface-state energy of the electron is calculated, by taking the effects of the electron-surface optical phonon interaction and structure anisotropy into account. The numerical computation has been performed for the energies of the electronic surface states as a function of the surface potential V₀ for wurtzite GaN, AlN, and InN, respectively. The results show that the electron-phonon interaction lowers the surface state energy. It is also found that the energies of the electronic surface-state in wurtzite structures are lower than that in the zinc-blende structures by hundreds of meV for the materials calculated. The influence of e-p-interactions on the surface state of electron cannot be neglected.     

Perturbative expansion using a variational phonon basis for the Holstein model

A simple variational displacement phonon basis, obtained through the modified Lang-Firsov (MLF) transformation, is proposed to study the Holstein model. This phonon basis contains only one variational parameter, but capable of describing lattice distortions at distant sites from the charge carrier. A perturbation method based on this MLF basis is employed to calculate the single-electron ground-state energy and the dispersion of the polaronic band. The ground-state (k=0) energy obtained up to the second-order perturbation within this approach agrees well with the available numerical results for the entire range of coupling strength.     

Splitting of the zone-center phonon in MnO and NiO

We develop a model based on the superexchange interaction and the Heisenberg Hamiltonian to understand the zone-center transverse optical (TO) phonon splittings in the late transition-metal oxides with type-II antiferromagnetic ordering. Even for a cubic rocksalt lattice, the anisotropic magnetic coupling due to the non-cubic distribution of the spin density can produce a splitting of the TO phonon energies. To calculate these splittings for MnO and NiO, we apply a recently implemented LSDA+U method based on a pseudopotential plane-wave formalism and obtain results for both MnO and NiO which are consistent with our model predictions. The calculated splitting for MnO is in excellent agreement with a recent experiment, while the result for NiO appears to be inconsistent with current experimental results and entails further investigation.     

Excitonic polaron and phonon assisted photoluminescence of ZnO nanowires

The coupling strength of the radiative transition of hexagonal ZnO nanowires to the longitudinal optic (LO) phonon polarization field is deduced from temperature dependent photoluminescence spectra. An excitonic polaron formation is discussed to explain why the interaction of free excitons with LO phonons in ZnO nanowires is much stronger than that of bound excitons with LO phonons. The strong exciton-phonon coupling in ZnO nanowires affects not only the Haung-Ray S factor but also the FXA-1LO phonon energy spacing, which can be explained by the excitonic polaron formation.     

Magnon-TA phonon interaction and the specific heat during the premartensitic transformation in ferromagnetic Ni2MnGa

From the basic spin electron-phonon coupling, we deduced the magnon-TA phonon interaction in the Ni₂MnGa alloy instead of the magnetoelastic coupling between the magnetization and the amplitude of the TA phonon and suggested that the premartensitic transformation (PT) can be driven by the one-magnon-one-TA phonon interaction. Based on the established interaction Hamiltonian, the specific heat varying with the temperature has been calculated and the specific heat anomaly at the PT temperature has been predicated to make a great contribution to the latent heat during the PT because of the strong magnon-phonon interaction. The PT latent heat has been evaluated to be about 5 J/mol which is in agreement with the experimental results measured [Planes et al. Phys. Rev. Lett. 79 (1997) 3926].     

Vibrational, dielectric and scintillation properties of YAlO3

Vibrational and dielectric properties of YAlO₃ are investigated within the framework of density functional perturbation theory. The calculated zone center phonon frequencies and dielectric constants are in good agreement with available experimental data. Based on the theoretical values of the dielectric constants and the highest longitudinal IR phonon energy and using the phenomenological model of Lempicki and Wojtowicz, we investigate the scintillation properties of the YAlO₃.     

Quantum dynamics of phonon assisted emission of carriers at deep level centers

A formalism is proposed to investigate quantum dynamics of localized states involving highly non-adiabatic time-evolution of electron-lattice systems. The effect of electron itinerancy is projected onto the dynamics of local variables through an integral kernel of Volterra's integral equation. The method is applied to the problem of thermal emission of carriers at deep level centers in semiconductors. It is shown that the real situation is in the adiabatic limit, and the probability of thermal emission of the trapped carriers is one per a single lattice oscillation, if the amplitude of the oscillation exceeds a critical value but zero if not.     

Effect of disorder and isotope on the properties of a two orbital double exchange system

A two-site single electron double exchange model incorporating orbital degeneracy, superexchange and electron-phonon (e-ph) interaction is studied using exact diagonalization method. The core spins are treated quantum mechanically. We study the ground state phase diagram as well as the magnetic susceptibility and the kinetic energy of the system as a function of temperature. Effect of difference in site energies, which mimics the role of site-diagonal disorder, is investigated. The susceptibility shows a peak at a characteristic temperature which we have referred to as T₀. The variation of T₀ with e-ph coupling and that of the isotope-shift exponent (α) with T₀ are obtained. We also investigate the field-induced change in the kinetic energy, which is related to the colossal magnetoresistance (CMR) of the system, and find that the disorder enhances the CMR even for the two-site system.     

Effect of helix angles on polaron motion in poly-DNA

We investigate the effect of helix angles on polaron motion in poly-DNA in the framework of a tight binding model. A DNA molecule is supposed to have a uniform or a random distribution of the helix angles. It is found that a polaron moves faster along a DNA molecule with an overwinding helix than that with an unwinding one. In DNA molecule with randomly distributed helix angles, charge transport is suggested to be field-facilitated tunneling between spatial disordered potential wells.     

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

We present a first ab initio investigation of the electron-phonon coupling (EPC) of molecular metallic hydrogen with a Cmca structure based on the linear-response approach. This molecular metallic hydrogen with overlapping bands has an elastic instability at lower pressures (<300 GPa), but stabilizes dynamically under further compression as indicated by the absence of phonon softening, thus supporting the choice of Cmca structure as a good candidate for metallic hydrogen. Within the conventional BCS theory, the predicted critical temperature T_c is 107 K at 347 GPa, so indicating good candidacy for a high temperature superconductor. With increasing pressure, interestingly, the EPC parameter λ, hence, T_c increases, resulting from the increased electronic density of states at the Fermi level and EPC matrix element 〈I²〉, in spite of an enhanced average phonon frequency 〈ω²〉.     

The decoherence of the parabolic linear bound potential quantum dot qubit

On the condition of electric-LO phonon strong coupling in parabolic quantum dot, we obtain the eigenenergies of the ground state and the first-excited state, the eigenfuctions of the ground state and the first-excited state by using variational method of Pekar type. This system in quantum dot may be employed as a two-level quantum system—qubit. The phonon spontaneous emission causes the decoherence of the qubit. The relations between the decoherence time with the coupling strength, the confinement length, the coefficient dispersion are discussed.