Abhay Shukla, Matteo Calandra, Matteo d'Astuto, Michele Lazzeri, Francesco Mauri, Christophe Bellin, Michael Krisch, J. Karpinski, S. M. Kazakov, J. Jun, D. Daghero, K. Parlinski
We measure phonon dispersion and linewidth in a single crystal of MgB_2 along the Gamma-A, Gamma-M and A-L directions using inelastic X-Ray scattering. We use Density Functional Theory to compute the effect of both electron-phonon coupling and anharmonicity on the linewidth, obtaining excellent agreement with experiment. Anomalous broadening of the E_2g phonon mode is found all along Gamma-A. The dominant contribution to the linewidth is always the electron-phonon coupling.
When quasiparticles in a BCS superconductor recombine into Cooper pairs, phonons are emitted within a narrow band of energies above the pairing energy at 2$Δ$. We show that a phonon bandgap restricting the escape of recombination phonons from a superconductor can increase the quasiparticle recombination lifetime by more than an order of magnitude. A phonon bandgap can be realized and matched to the recombination energy with a phononic crystal, a periodically-patterned dielectric membrane. We discuss in detail the non-equilibrium quasiparticle and phonon distributions that arise in a supercondu…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order perturbation of the electronic charge density and on the localization of the deformation potential in the Wannier function basis. This allows for calculation of phonon dispersion curves free from convergence issues related to Brillouin zone sampling. In addition our approach justify the use of the static screened potential in the calculation of the phonon linew…
Recently discovered magnetic topological insulators $T$Bi$_{2}$Te$_{4}$ ($T=$Mn, Fe) crystallize into the $R\bar{3}m$ rhombohedral structure and exhibit the antiferromagnetic order. Here, we discuss the lattice dynamics of these compounds to confirm the stability of these systems. We show that the phonon dispersion does not contain soft modes, so both compounds are dynamically stable in the $R\bar{3}m$ phase. We perform theoretical analyses of the mode activity at $Γ$ point for the discussed compounds. In the case of the Raman active modes, our results are in agreement with the experimentally …
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the high-T_c superconductor YBa_2Cu_3O_7 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. The calculated phonon dispersion curves are in excellent agreement with Raman, infrared and neutron data. Calculation of the Eliashberg function alpha^2F leads to a small electron-phonon coupling lambda=0.27 in disagreement with earlier approximate treatments. Our calculations strongly support the view that conventional electron-phonon coupling is no…
In this paper we calculate ab initially the phonon dispersion relationship of the superconductor LaFeAsO and investigate a main property in the superconductor, the oxygen isotope effect. Based on this phonon dispersion relationship, we find the fact that an important reason of the oxygen isotope effect is connected with the phonon. This result agrees well with the experimental data where the power index of the oxygen isotope effect in the superconductor LaFeAsO is small.
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions α^2F are calculated for both systems. We also report on Raman measurements, which support the theoretical findings. The calculated generalized density-of-states for MgB_2 is in excellent agreement with recent neutron-scattering experiments. The main differences in the calculated p…
We investigate the electronic dispersion of high-Tc superconductor on the basis of the two-dimensional three-band Hubbard model with the electron-phonon interaction together with the strong electron-electron interaction. In our model, it is shown across the hole-doped region of high-Tc superconductor that the electron-phonon interaction makes a dispersion kink, observed along the nodal direction, and that the small isotope effect appears on the electronic dispersion.
A softening of phonon-dispersion has been observed experimentally in under-doped cuprate superconductors at the charge-density wave (CDW) ordering wave vector. Interestingly, the softening occurs below the superconducting (SC) transition temperature T$_{c}$, in contrast to the metallic systems, where the softening occurs usually below the CDW onset temperature T$_{\text{CDW}}$. An understanding of the `anomalous' nature of the phonon-softening and its connection to the pseudo-gap phase in under-doped cuprates remain open questions. Within a perturbative approach, we show that a complex interpl…
Superconducting MgB$\_2$ shows an E$\_{2g}$ zone center phonon, as measured by Raman spectroscopy, that is very broad in energy and temperature dependent. The Raman shift and lifetime show large differences with the values elsewhere in the Brillouin Zone measured by Inelastic X-ray Scattering (IXS), where its dispersion can be accounted for by standard harmonic phonon theory, adding only a moderate electron-phonon coupling. Here we show that the effects rapidly disappear when electron-phonon coupling is switched off by Al substitution on the Mg sites. Moreover, using IXS with very high wave-ve…
We report measurements of the phonon dispersion relations in non-superconducting, oxygen-deficient PrBa2Cu3O6+x (x ~ 0.2) by inelastic neutron scattering. The data are compared with a model of the lattice dynamics based on a common interaction potential. Good agreement is achieved for all but two phonon branches, which are significantly softer than predicted. These modes are found to arise predominantly from motion of the oxygen ions in the CuO2 planes. Analogous modes in YBa2Cu3O6 are well described by the common interaction potential model.
I apply the newly developed dynamical cluster approximation (DCA) to the calculation of the electron and phonon dispersions in the two dimensional Holstein model. In contrast to previous work, the DCA enables the effects of spatial fluctuations (non-local corrections) to be examined. Approximations neglecting and incorporating lowest-order vertex corrections are investigated. I calculate the phonon density of states, the renormalised phonon dispersion, the electron dispersion and electron spectral functions. I demonstrate how vertex corrections stabilise the solution, stopping a catastrophic s…
The strong, electronically induced anomaly in the spectrum of the longitudinal optical (LO) phonons propagating along the main axes of the CuO$_2$ plane is tentatively attributed to the oxygen-oxygen charge transfer between the two oxygens in the plane. It is argued that this charge transfer can be large and that it is strongly coupled to the zone boundary LO phonons. The corresponding negative contribution to the free energy is quartic in the LO phonon amplitude, making the LO phonon unstable through the first order phase transition, with a concomitant domain structure.
We investigate the low energy acoustical and optical modes in $\mathrm{HgBa_2CuO_{4+δ}}$ using inelastic x-ray scattering (IXS). The experimental phonon dispersion and the dynamical structure factor are compared with an atomic shell model, and the set of the atomic potentials obtained are discussed. Our results are also compared with those obtained by Raman spectroscopy and with density-of-state data measured by inelastic neutron scattering.
Electron-phonon interaction is of central importance for the electrical and heat transport properties of metals, and is directly responsible for charge-density-waves or (conventional) superconducting instabilities. The direct observation of phonon dispersion anomalies across electronic phase transitions can provide insightful information regarding the mechanisms underlying their formation. Here, we review the current status of phonon dispersion studies in superconductors under hydrostatic and uniaxial pressure. Advances in the instrumentation of high resolution inelastic X-ray scattering beaml…
We investigate the dispersion and temperature dependence of a number of phonons in the recently discovered superconductor CaC6 utilizing inelastic x-ray scattering. Four [00L] and two ab-plane phonon modes are observed, and measured at temperatures both above and below T_c. In general, our measurements of phonon dispersions are in good agreement with existing theoretical calculations of the phonon dispersion. This is significant in light of several discrepancies between experimental measurements of phonon-derived quantities and theoretical calculations. The present work suggests that the origi…
We report measurements of phonon dispersion in CaC$_6$ using inelastic X-ray and neutron scattering. We find good overall agreement, particularly in the 50 meV energy region, between experimental data and first-principles density-functional-theory calculations. However, on the longitudinal dispersion along the $(1 1 1)$ axis of the rhombohedral representation, we find an unexpected anti-crossing with an additional longitudinal mode, at about 11 meV. At a comparable energy, we observe also unexpected intensity on the in-plane direction. These results resolve the previous incorrect assignment of…
The phonon dispersions of $\mathrm{Nd_{1.86}Ce_{0.14}CuO_{4+δ}}$ along the $[ξ,0,0]$ direction have been determined by inelastic x-ray scattering. Compared to the undoped parent compound, the two highest longitudinal phonon branches, associated with the Cu-O bond-stretching and out-of-plane oxygen vibration, are shifted to lower energies. Moreover, an anomalous softening of the bond-stretching band is observed around $\mathbf{q}=(0.2,0,0)$. These signatures provide evidence for strong electron-phonon coupling in this electron-doped high-temperature superconductor.
The Holstein Model (HM) describes the interaction between fermions and a collection of local (dispersionless) phonon modes. In the dilute limit, the phonon degrees of freedom dress the fermions, giving rise to polaron and bipolaron formation. At higher densities, the phonons mediate collective superconducting (SC) and charge density wave (CDW) phases. Quantum Monte Carlo (QMC) simulations have considered both these limits, but have not yet focused on the physics of more general phonon spectra. Here we report QMC studies of the role of phonon dispersion on SC and CDW order in such models. We qu…
High-resolution ($ΔE$=1.3 meV) inelastic X-ray scattering (IXS) in optimally doped untwinned YBa$_2$Cu$_3$O$_{7-δ}$ single crystals show that the dispersion of transverse acoustic phonons in the a-direction remains linear with no softening due to bending modes in the long wavelength limit, down to q=0.02. The sound velocity is found to be 2700 +/- 70 m s$^{-1}$, in excellent agreement with ultrasound measurements, and unchanged upon cooling from room temperature to 98 K. These results rule out a strong coupling between bending dynamics of the CuO$_2$ planes and charge carriers in cuprates.
We study optimally doped Bi-2212 ($T_\textrm{c}=96$~K) using femtosecond time- and angle-resolved photoelectron spectroscopy. Energy-resolved population lifetimes are extracted and compared with single-particle lifetimes measured by equilibrium photoemission. The population lifetimes deviate from the single-particle lifetimes in the low excitation limit by one to two orders of magnitude. Fundamental considerations of electron scattering unveil that these two lifetimes are in general distinct, yet for systems with only electron-phonon scattering they should converge in the low-temperature, low-…
