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Register a new userElectron-phonon interaction in the solid form of the smallest fullerene C$_{20}$
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The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {it fcc} lattice interlinked by two bridging carbon atoms in the interstitial tetrahedral sites ({it fcc}-C$_{22}$). The crystal is insulating but can be made metallic by doping with interstitial alkali atoms. In the compound NaC$_{22}$ the calculated coupling constant $lambda/N(0)$ is 0.28 eV, a value much larger than in C$_{60}$, as expected from the larger curvature of C$_{20}$. On the basis of the McMillans formula, the calculated $lambda$=1.12 and a $mu^*$ assumed in the range 0.3-0.1 a superconducting T$_c$ in the range 15-55 K is predicted.
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We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped fullerides. It is shown that the strength of the coupling is significantly enhanced as compared to standard density functional theory calculations with (semi)local functionals, with a 48% increase of the electron-phonon potential Vep. The calculated GW value for the contribution from the Hg modes of 93 meV comes within 4% of the most recent experimental values. The present results call for a reinvestigation of previous density functional based calculations of electron-phonon coupling in covalent systems in general.
The zone-center $E_{2g}$ modes play a crucial role in MgB$_2$, controlling the scattering mechanisms in the normal state as well the superconducting pairing. Here, we demonstrate via first-principles quantum-field theory calculations that, due to the anisotropic electron-phonon interaction, a $hot$-$phonon$ regime where the $E_{2g}$ phonons can achieve significantly larger effective populations than other modes, is triggered in MgB$_2$ by the interaction with an ultra-short laser pulse. Spectral signatures of this scenario in ultrafast pump-probe Raman spectroscopy are discussed in detail, revealing also a fundamental role of nonadiabatic processes in the optical features of the $E_{2g}$ mode.
We generalize the Wannier interpolation of the electron-phonon matrix elements to the case of polar-optical coupling in polar semiconductors. We verify our methodological developments against experiments, by calculating the widths of the electronic bands due to electron-phonon scattering in GaAs, the prototype polar semiconductor. The calculated widths are then used to estimate the broadenings of excitons at critical points in GaAs and the electron-phonon relaxation times of hot electrons. Our findings are in good agreement with available experimental data. Finally, we demonstrate that while the Frohlich interaction is the dominant scattering process for electrons/holes close to the valley minima, in agreement with low-field transport results, at higher energies, the intervalley scattering dominates the relaxation dynamics of hot electrons or holes. The capability of interpolating the polar-optical coupling opens new perspectives in the calculation of optical absorption and transport properties in semiconductors and thermoelectrics.
Thermoelectric properties of graphene nanoribbons with periodic edge vacancies and antidot lattice are investigated. The electron-phonon interaction is taken into account in the framework of the Hubbard-Holstein model with the use of the Lang-Firsov unitary transformation scheme. The electron transmission function, the thermopower and the thermoelectric figure of merit are calculated. We have found that the electron-phonon interaction causes a decrease in the peak values of the thermoelectric figure of merit and the shift of the peak positions closer to the center of the bandgap. The effects are more pronounced for the secondary peaks that appear in the structures with periodic antidot.
We have examined the effects of 20 keV electron irradiation on [-Cu(1)-O(1)-]n chain oxygen arrangements in oxygen deficient but otherwise twin-free YBa2Cu3O6+x single crystals. Comparison of polarized Raman spectra of non-irradiated and irradiated areas provides evidence that electron bombardments instigate the collective hopping of oxygen atoms either from an interstitial at O(5) site to a vacant O(1) chain site or by reshuffling the chain segments to extend the average length of chains without changing the overall oxygen content. This oxygen ordering effect, while counter-intuitive, is analogous to that found in the photoexcitation induced ordering in which temporal charge imbalance from electron-hole pair creation by inelastic scattering of incident electrons causes a local lattice distortion which brings on the atomic rearrangements.
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