User menu

Electron-phonon coupling in C60 using hybrid functionals

Bibliographic reference Laflamme Janssen, Jonathan ; Côté, Michel ; Louie, Steven ; Cohen, Marvin. Electron-phonon coupling in C60 using hybrid functionals. In: Physical Review B, Vol. 81, no.7, p. 073106 (2010)
Permanent URL http://hdl.handle.net/2078/154163
  1. Hebard A. F., Rosseinsky M. J., Haddon R. C., Murphy D. W., Glarum S. H., Palstra T. T. M., Ramirez A. P., Kortan A. R., Superconductivity at 18 K in potassium-doped C60, 10.1038/350600a0
  2. Ganin Alexey Y., Takabayashi Yasuhiro, Khimyak Yaroslav Z., Margadonna Serena, Tamai Anna, Rosseinsky Matthew J., Prassides Kosmas, Bulk superconductivity at 38 K in a molecular system, 10.1038/nmat2179
  3. Saito Susumu, Umemoto Koichiro, Louie Steven G., Cohen Marvin L., Energetics and structural stability of Cs3C60, 10.1016/j.ssc.2004.02.011
  4. Gunnarsson O., Handschuh H., Bechthold P. S., Kessler B., Ganteför G., Eberhardt W., Photoemission Spectra ofC60−: Electron-Phonon Coupling, Jahn-Teller Effect, and Superconductivity in the Fullerides, 10.1103/physrevlett.74.1875
  5. Winter J., Kuzmany H., Landau damping and lifting of vibrational degeneracy in metallic potassium fulleride, 10.1103/physrevb.53.655
  6. Aksenov V. L., Kabanov V. V., Electron-phonon interaction and Raman linewidth in superconducting fullerides, 10.1103/physrevb.57.608
  7. VARMA C. M., ZAANEN J., RAGHAVACHARI K., Superconductivity in the Fullerenes, 10.1126/science.254.5034.989
  8. Schluter M., Lannoo M., Needels M., Baraff G. A., Tománek D., Electron-phonon coupling and superconductivity in alkali-intercalatedC60solid, 10.1103/physrevlett.68.526
  9. Antropov V. P., Gunnarsson O., Liechtenstein A. I., Phonons, electron-phonon, and electron-plasmon coupling inC60compounds, 10.1103/physrevb.48.7651
  10. Faulhaber J. C. R., Ko D. Y. K., Briddon P. R., Vibronic coupling inC60andC603−, 10.1103/physrevb.48.661
  11. Manini Nicola, Dal Corso Andrea, Fabrizio Michele, Tosatti Erio, Electron-vibration coupling constants in positively charged fullerene, 10.1080/13642810110062663
  12. Breda N, Broglia R.A, Colò G, Roman H.E, Alasia F, Onida G, Ponomarev V, Vigezzi E, Electron–phonon coupling in charged buckminsterfullerene, 10.1016/s0009-2614(98)00131-6
  13. Saito Mineo, Electron-phonon coupling of electron- or hole-injectedC60, 10.1103/physrevb.65.220508
  14. Suhai Sándor, Electron correlation and dimerization intrans-polyacetylene: Many-body perturbation theory versus density-functional methods, 10.1103/physrevb.51.16553
  15. König G., Stollhoff G., Why polyacetylene dimerizes: Results of ab initio computations, 10.1103/physrevlett.65.1239
  16. Jacquemin Denis, Perpète Eric. A., Ciofini Ilaria, Adamo Carlo, Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene, 10.1016/j.cplett.2005.02.037
  17. Görling Andreas, Levy Mel, Hybrid schemes combining the Hartree–Fock method and density-functional theory: Underlying formalism and properties of correlation functionals, 10.1063/1.473369
  18. Becke Axel D., Density‐functional thermochemistry. III. The role of exact exchange, 10.1063/1.464913
  19. Riley Kevin E., Op't Holt Bryan T., Merz Kenneth M., Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties, 10.1021/ct600185a
  20. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  21. Perdew John P., Ernzerhof Matthias, Burke Kieron, Rationale for mixing exact exchange with density functional approximations, 10.1063/1.472933
  22. Cohen Marvin L, Pseudopotentials and Total Energy Calculations, 10.1088/0031-8949/1982/t1/001
  23. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  24. Verstraete Matthieu, First-principles computation of the electronic and dynamical properties of solids and nanostructures with ABINIT (abstract only), 10.1088/0953-8984/20/6/064212
  25. Leclercq F., Damay P., Foukani M., Chieux P., Bellissent-Funel M. C., Rassat A., Fabre C., Precise determination of the molecular geometry in fullereneC60powder: A study of the structure factor by neutron scattering in a large momentum-transfer range, 10.1103/physrevb.48.2748
  26. Allen K. M., David W. I. F., Fox J. M., Ibberson R. M., Rosseinsky M. J., Molecular Structure of the Fulleride Anions in Superconducting K3C60 and Insulating K6C60 Determined by Powder Neutron Diffraction, 10.1021/cm00052a023
  27. Gunnarsson Olle, Alkali-Doped Fullerides : Narrow-Band Solids with Unusual Properties, ISBN:9789812386670, 10.1142/5404
  28. Bethune Donald S., Meijer Gerard, Tang Wade C., Rosen Hal J., Golden William G., Seki Hajime, Brown Charles A., de Vries Mattanjah S., Vibrational Raman and infrared spectra of chromatographically separated C60 and C70 fullerene clusters, 10.1016/0009-2614(91)90312-w
  29. P. B. Allen, Solid State Phys., Adv. Res. Appl., 37, 1 (1982)
  30. Spagnolatti I, Bernasconi M, Benedek G, Electron-phonon interaction in the solid form of the smallest fullerene C20, 10.1209/epl/i2002-00384-1
  31. Côté Michel, Grossman Jeffrey C., Cohen Marvin L., Louie Steven G., Electron-Phonon Interactions in SolidC36, 10.1103/physrevlett.81.697
  32. Hands Ian D., Dunn Janette L., Bates Colin A., Hope Michael J., Meech Steve R., Andrews David L., Vibronic interactions in the visible and near-infrared spectra ofC60−anions, 10.1103/physrevb.77.115445
  33. Allen Philip B., Effect of soft phonons on superconductivity: A re-evaluation and a positive case for Nb3Sn, 10.1016/0038-1098(74)90397-4
  34. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  35. Lazzeri Michele, Attaccalite Claudio, Wirtz Ludger, Mauri Francesco, Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite, 10.1103/physrevb.78.081406