Phonon Coupling Effects Research Articles

The effect of pressure on the conductivity behavior of the (NH4)3H(SeO4)2 superprotonic crystal

The impedance spectra of (NH4)3 H(SeO4)2 in low and high-conductive phases under various thermodynamic conditions were analyzed. The measurements were performed by the ac admittance technique along the trigonal c axis of the crystal, i.e., along the direction perpendicular to the plane in which, in the superionic phases, a dynamically disordered H-bond network was formed. Activation energies and activation volumes were calculated for different phases of the (NH4)3 H(SeO4)2 crystal from the baric dependencies of dc conductivity and they were correlated with pressure coefficients of the phase transitions. The experimental results were analyzed within the classical hopping model, in terms of the strong proton–phonon coupling and polaronic effect.

The first self-consistent calculation of quadrupole moments of odd semi-magic nuclei accounting for phonon-induced corrections

The self-consistent model, developed previously to describe phonon coupling (PC) effects in magnetic moments of odd magic and semi-magic nuclei, is extended to quadrupole moments. It is based on the theory of finite Fermi systems with the use of the perturbation theory in gL2, where gL is the vertex creating the L-phonon. Accounting for the phonon tadpole diagrams is an important ingredient of this model. The calculation scheme is based on the Fayans energy density functional DF3-a and does not contain any adjusted parameters. The odd In and Sb isotopes are considered, which are the proton-odd neighbors of even tin nuclei. The phonon is taken into account in which the quadrupole moment is one ingredient of the calculation scheme. The corresponding values were found by us previously. Two main PC corrections, due to the phonon Z-factor and due to the phonon-induced interaction, have opposite signs and strongly cancel each other, leaving room for other ‘small’ corrections, so that the resulting PC correction is much lower than the absolute values of each of the two main ones. However, it remains noticeable, making the overall agreement with the data significantly better.

Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymers

Based on a one-dimensional Su-Schrieffer-Heeger (SSH) model with electron correlation considered within the extended Hubbard model (EHM), we investigate the role played by electron-phonon coupling constant on intrachain polaron recombination in conjugated polymers. Our results suggest that a competition between external electric field and electron-phonon coupling on defining the behavior of the charge distribution of the system takes place. Whereas increasing electric field plays the role of destabilizing the charge carriers, an increase of the electron-phonon coupling has the opposite effect. Therefore, a suitable balance of these properties can give rise to the correct description of charge carrier dynamics in conducting polymers.

In Situ Monitoring of Cu2ZnSnS4 Absorber Formation With Raman Spectroscopy During Mo/Cu2SnS3/ZnS Thin-Film Stack Annealing

In recent years, Cu2ZnSn(S,Se)4 (kesterite) has become increasingly popular as a sustainable alternative absorber material. Many processes for kesterite synthesis involve a high temperature annealing step (>450 °C). This study investigates the possibility of Raman spectroscopy as an in situ monitoring technique during high temperature annealing up to 550 °C. Temperature-dependent behavior of Cu2 SnS3 (CTS) and Cu2ZnSnS4 (CZTS) was studied for reference purposes. The synthesis of CZTS was performed by annealing a stacked Mo/CTS/ZnS precursor on a glass substrate. Annealing of the precursor stack resulted in formation of kesterite and could be monitored in situ by its main A-mode at 338 cm–1. At higher temperatures, this mode shifts to lower wavenumbers, is broadened and reduced in intensity. This can be attributed to combined effects of thermal expansion and anharmonic phonon coupling. The shift of the peak position is linearly proportional to the temperature. Thus, given proper calibration, fitting the peak position of the 338 cm–1 mode during the process yields the sample temperature. Implementation of in situ monitoring with Raman spectroscopy would be a step forward toward desired process control and monitoring during this crucial high temperature annealing step in kesterite synthesis.

Self-consistent calculations of radiative nuclear reaction characteristics for56Ni,132Sn,208Pb

The photon strength functions (PSF), neutron capture cross sections and average radiative widths of neutron resonances for three double-magic nuclei 56 Ni, 132 Sn and 208 Pb have been calculated within the self-consistent version of the microscopic theory. Our approach includes phonon coupling (PC) effects in addition to the standard QRPA approach. With our microscopic PSFs, calculations of radiative nuclear reaction characteristics have been performed using the EMPIRE 3.1 nuclear reaction code. Three nuclear level density (NLD) models have been used: the phenomenological so-called GSM, phenomenological Enhanced GSM (EGSM) and microscopical combinatorial HFB model. For all the considered characteristics, we found a noticeable contribution of the PC effects and a significant disagreement between the results obtained with the GSM and the other two NLD models. The results confirm the necessity of using consistent microscopic approaches for calculations of radiative nuclear characteristics in double-magic nuclei.

Inter-subband structure factor for a quasi-one-dimensional polaron gas

In this work, the collective excitation spectra of quasi-one-dimensional plasmon in a rectangular GaAs quantum wire is investigated. Our calculations are performed within the Singwi, Tosi, Land and Sjölander (STLS) self-consistent theory taking into account the plasmon–longitudinal optical (LO) phonon coupling effects. We have employed a three subband model with only the first subband occupied by electrons and we have considered intra-subband and inter-subband transitions. We show that the polaronic effects cause the appearance of dips and oscillations in the static structure factor dispersion relation, which are directly related with the oscillator strength transfer between the collective excitation energy branches. We have also observed oscillations in the pair-correlation function that are characteristic of inter-subband transitions and it denotes partial localization of the particle.

Bosonic Lasing from Collective Exciton Magnetic Polarons in Diluted Magnetic Nanowires and Nanobelts

Exciton magnetic polarons (EMPs) are self-organized magnetic quasiparticles that can be formed by excitons in diluted magnetic semiconductors (DMSs). The optical response of EMPs in DMS microstructures is not yet well understood because it is affected by many competing factors, including spin-dependent exchange interactions, phonon coupling, and collective and nonlinear effects upon the dopant concentration and structural relaxation. Here, we report on lasing from collective EMP states in Co(II)-doped CdS nanowires (NWs) and nanobelts (NBs) that we interpret in terms of bosonic lasing, the spontaneous emission of radiation by a single quantum state macroscopically populated by bosonic quasiparticles. The lasing threshold coincides with the appearance of ferromagnetic domains, indicating an important role of spin ordering in the formation of coherent collective EMPs. These results pave the way to the realization of a new type of bosonic laser, different from exciton-polariton lasers, where formation of the...

Band-edge optical transitions in a nonpolar-plane GaN substrate: exciton–phonon coupling and temperature effects

We present a detailed investigation of the band-edge optical transitions involving the interacting exciton–phonon system, especially first-order longitudinal optical (LO) phonon-assisted luminescence of bound and free excitons in m- and c-plane GaN substrates in a low temperature range from 4 K to 40 K. The main luminescence features of all of the three kinds of excitons can be well described by the theoretical models that take exciton-LO-phonon coupling into account. The effective Bohr radii of the excitons play a key role in determining the Huang–Rhys factor characterizing the exciton-LO-phonon coupling strength in GaN. An interesting oscillatory structure is found to appear in the low-temperature luminescence spectra of the nonpolar-plane GaN substrate, which needs to be clarified by further investigations.

Superconductivity well above room temperature in compressed MgH6

It has been suggested that hydrogen-rich systems at high pressure may exhibit notably high super-conducting transition temperatures. One of the more interesting theoretical predictions was that hydrogen sulfide can be metallized and the high-temperature superconducting state can be induced. A record critical temperature (203 K) was later confirmed for H3S in an experiment. In this paper, we investigated, within the framework of the Eliashberg formalism, the properties of compressed MgH6, which is expected to be a very good candidate for room-temperature superconductivity. This applies particularly to the pressure range from 300 to 400 GPa, where the transition temperature is close to 400 K. Moreover, the estimated thermodynamic properties and the resulting dimensionless ratios exceed the predictions of the Bardeen–Cooper–Schrieffer theory. This behavior is attributed to the strong electron–phonon coupling and retardation effects existing in hydrogen-dominated materials under high pressure.

Impact of phonon coupling on the radiative nuclear reaction characteristics

The pygmy dipole resonance and photon strength functions (PSF) in stable and unstable Ni and Sn isotopes are calculated within the microscopic self-consistent version of the extended theory of finite fermi systems in the quasiparticle time blocking approximation. The approach includes phonon coupling (PC) effects in addition to the standard QRPA approach. The Skyrme force SLy4 is used. A pygmy dipole resonance in 72Ni is predicted at the mean energy of 12.4 MeV exhausting 25.7% of the total energy-weighted sum rule. With our microscopic E1 PSFs in the EMPIRE 3.1 code, the following radiative nuclear reaction characteristics have been calculated for several stable and unstable even-even Sn and Ni isotopes: 1) neutron capture cross sections, 2) corresponding neutron capture gamma-spectra, 3) average radiative widths of neutron resonances. Here, three variants of the microscopic nuclear level density models have been used and a comparison with the phenomenological generalized superfluid model (GSM) has been performed. In all the considered properties, including the recent experimental data for PSF in Sn isotopes, the PC contributions turned out to be significant, as compared with the QRPA one, and necessary to explain the available experimental data. The phenomenological GSM NLD model used in EMPIRE3.1 gives, on the whole, the worse results than the microscopic HFB plus combinatorial NLD model.

Microscopic calculations of the characteristics of radiative nuclear reactions for double-magic nuclei

The neutron capture cross sections and average radiative widths of neutron resonances for two double-magic nuclei 132Sn and 208Pb have been calculated using the microscopic photon strength functions, which were obtained within the microscopic self-consistent version of the extended theory of finite Fermi systems in the time blocking approximation. For the first time, the microscopic PSFs have been obtained within the fully self-consistent approach with exact accounting for the single particle continuum (for 208Pb). The approach includes phonon coupling effects in addition to the standard RPA approach. The known Skyrme force has been used. The calculations of nuclear reaction characteristics have been performed with the EMPIRE 3.1 nuclear reaction code. Here, three nuclear level density (NLD) models have been used: the so-called phenomenological GSM, the EMPIRE specific (or Enhanced GSM) and the microscopical combinatorial HFB NLD models. For both considered characteristics we found a significant disagreement between the results obtained with the GSM and HFB NLD models. For 208Pb, a reasonable agreement has been found with systematics for the average radiative widths values with HFB NLD and with the experimental data for the HFB NLD average resonance spacing D0, while for these two quantities the differences between the values obtained with GSM and HFB NLD are of several orders of magnitude. The discrepancies between the results with the phenomenological EGLO PSF and microscopic RPA or TBA are much less for the same NLD model.

Luminescence of Ce3+-Doped MB2Si2O8 (M = Sr, Ba): A Deeper Insight into the Effects of Electronic Structure and Stokes Shift

A series of Sr1–2xCexNaxB2Si2O8 and Ba1–2xCexKxB2Si2O8 (x = 0.005, 0.01, 0.02, 0.04, 0.06, 0.08) samples were synthesized by a high-temperature solid-state reaction. The low temperature excitation, emission, and fluorescence decay spectra together demonstrated that all spectral bands arise from the Ce3+ ions located at only one kind of lattice site. The first-principles calculations of the structural and electronic properties of pure and Ce3+-doped MB2Si2O8 (M = Sr, Ba) were performed, and the obtained results were used for understanding the structural changes after doping and identification of the observed position of the host absorption bands. The measured 4f-5d excitation and emission spectra of Ce3+ ions doped in MB2Si2O8 were analyzed and simulated in the framework of the crystal-field (CF) theory. The electron–phonon coupling effect generally ignored in most studies published so far was also taken into account by applying the configurational coordinate model. The validity of such a combined insight ...

Simplified tight-binding model for conductance calculation with phonon scattering for atomic junctions

Intrigued by the high demand of fast design and development of nanoscale electronic devices, electronic transport across atomic dimensions becomes an important theoretical and computational problem. In this paper we present a tight-binding based model specially tailed for calculating realistic tunneling structures with scattering region dimensions of several nanometers. The proposed model allows for a proper treatment of the electron–phonon coupling effects in a tractable manner. By greatly reducing the complexity of the phonon-involved problem down to a quadratic level, transmission calculation for large-scale systems, including both planar structures and quantum wire structures, becomes practically feasible.

Strong electron–phonon coupling and multiband effects in the superconducting β-phase Mo1−x Rex alloys

Superconducting transition temperature TC of some of the cubic β phase Rex alloys with is an order of magnitude higher than that in the elements Mo and Re. We investigate this rather enigmatic issue of the enhanced superconductivity with the help of experimental studies of the temperature dependent electrical resistivity (ρ(T)) and heat capacity (CP(T)), as well as the theoretical estimation of electronic density of states (DOS) using band structure calculations. The ρ(T) in the normal state of the Rex alloys with is distinctly different from that of Mo and the alloys with We have also observed that the Sommerfeld coefficient of electronic heat capacity γ, superconducting transition temperature TC and the DOS at the Fermi level show an abrupt change above . The analysis of these results indicates that the value of electron–phonon coupling constant λep required to explain the TC of the alloys with is much higher than that estimated from γ. On the other hand the analysis of the results of the ρ(T) reveals the presence of phonon assisted inter-band s–d scattering in this composition range. We argue that a strong electron–phonon coupling arising due to the multiband effects is responsible for the enhanced TC in the β phase Rex alloys with .

Impact of phonon coupling on the photon strength function

The pygmy dipole resonance and photon strength function in stable and unstable Ni and Sn isotopes are calculated within the microscopic self-consistent version of the extended theory of finite Fermi systems, which, in addition to the standard quasiparticle random-phase approximation approach, includes phonon coupling effects. The Skyrme force SLy4 is used. A pygmy dipole resonance in $^{72}\mathrm{Ni}$ is predicted at the mean energy of 12.4 MeV exhausting 25.7% of the total energy-weighted sum rule. The microscopically obtained photon $E1$ strength functions are compared with available experimental data and used to calculate nuclear reaction properties. Average radiative widths and radiative neutron capture cross sections have been calculated taking phonon coupling into account as well as uncertainties caused by various microscopic level density models. In all three quantities considered, the contribution of phonon coupling turned out to be significant and is found necessary to explain available experimental data.

Upconversion Luminescence Properties of NaYF4:Yb:Er Nanoparticles Codoped with Gd3+

The temperature-dependent upconversion luminescence of NaYF4:Yb:Er nanoparticles (UCNP) containing different contents of Gd3+ as additional dopant was characterized. The UCNP were synthesized in a hydrothermal synthesis and stabilized with citrate in order to transfer them to the water phase. Basic characterization was carried out using TEM and DLS to determine the average size of the UCNP. The XRD technique was used to investigate the crystal lattice of the UCNP. It was found that due to the presence of Gd3+, an alteration of the lattice phase from α to β was induced which was also reflected in the observed upconversion luminescence properties of the UCNP. A detailed analysis of the upconversion luminescence spectra—especially at ultralow temperatures—revealed the different effects of phonon coupling between the host lattice and the sensitizer (Yb3+) as well as the activator (Er3+). Furthermore, the upconversion luminescence intensity reached a maximum between 15 and 250 K depending on Gd3+ content. In c...

Gutzwiller charge phase diagram of cuprates, including electron–phonon coupling effects

Besides significant electronic correlations, high-temperature superconductors also show a strong coupling of electrons to a number of lattice modes. Combined with the experimental detection of electronic inhomogeneities and ordering phenomena in many high-Tc compounds, these features raise the question as to what extent phonons are involved in the associated instabilities. Here we address this problem based on the Hubbard model including a coupling to phonons in order to capture several salient features of the phase diagram of hole-doped cuprates. Charge degrees of freedom, which are suppressed by the large Hubbard U near half-filling, are found to become active at a fairly low doping level. We find that possible charge order is mainly driven by Fermi surface nesting, with competition between a near- order at low doping and antinodal nesting at higher doping, very similar to the momentum structure of magnetic fluctuations. The resulting nesting vectors are generally consistent with photoemission and tunneling observations, evidence for charge density wave order in YBa2Cu3O including Kohn anomalies, and suggestions of competition between one- and two-q-vector nesting.

Microscopic nature of the photon strength function: stable and unstable Ni and Sn isotopes

The pygmy-dipole resonances and photon strength functions in stable and unstable Ni and Sn isotopes are calculated within the microscopic self-consistent version of the Extended Theory of Finite Fermi Systems that includes the QRPA and phonon coupling effects and uses the known Skyrme forces SLy4. The pygmy dipole resonance in 72Ni is predicted with the mean energy of 12.4 MeV and with the energy-weighted sum rule exhausting 25.6% of the total strength. The microscopically obtained photon E1 strength functions are used to calculate radiative neutron capture cross sections, gamma-ray spectra, and average radiative widths. Our main conclusion is that in all these quantities it is necessary to take the phonon coupling effects into account.

Phonon coupling effects in magnetic moments of magic and semimagic nuclei

Phonon coupling (PC) corrections to magnetic moments of odd neighbors of magic and semi-magic nuclei are analyzed within the self-consistent Theory of Finite Fermi Systems (TFFS) based on the Energy Density Functional by Fayans et al. The perturbation theory in g_L^2 is used where g_L is the phonon-particle coupling vertex. A model is developed with separating non-regular PC contributions, the rest is supposed to be regular and included into the standard TFFS parameters. An ansatz is proposed to take into account the so-called tadpole term which ensures the total angular momentum conservation with g_L^2 accuracy. An approximate method is suggested to take into account higher order terms in g_L^2. Calculations are carried out for four odd-proton chains, the odd Tl, Bi, In and Sb ones. Different PC corrections strongly cancel each other. In the result, the total PC correction to the magnetic moment in magic nuclei is, as a rule, negligible. In non-magic nuclei considered it is noticeable and, with only one exception, negative. On average it is of the order of -(0.1 - 0.5) \mu_N and improves the agreement of the theory with the data. Simultaneously we calculated the gyromagnetic ratio g_L^{ph} of all low-lying phonons in 208Pb. For the 3^-_1 state it is rather close to the Bohr-Mottelson model prediction whereas for other L-phonons, two 5^- and six positive parity states, the difference from the Bohr-Mottelson values is significant.

Homogeneous Emission Line Broadening in the Organo Lead Halide Perovskite CH3NH3PbI3-xClx.

The organic-inorganic hybrid perovskites methylammonium lead iodide (CH3NH3PbI3) and the partially chlorine-substituted mixed halide CH3NH3PbI3-xClx emit strong and broad photoluminescence (PL) around their band gap energy of ∼1.6 eV. However, the nature of the radiative decay channels behind the observed emission and, in particular, the spectral broadening mechanisms are still unclear. Here we investigate these processes for high-quality vapor-deposited films of CH3NH3PbI3-xClx using time- and excitation-energy dependent photoluminescence spectroscopy. We show that the PL spectrum is homogenously broadened with a line width of 103 meV most likely as a consequence of phonon coupling effects. Further analysis reveals that defects or trap states play a minor role in radiative decay channels. In terms of possible lasing applications, the emission spectrum of the perovskite is sufficiently broad to have potential for amplification of light pulses below 100 fs pulse duration.