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77951044520
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Note
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2).
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19744365772
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50849092565
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Lazzeri, M.; Attaccalite, C.; Wirtz, L.; Mauri, F. Phys. Rev. B 2008, 78 081406(R)
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70349151818
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Grüneis, A.; Attaccalite, C.; Rubio, A.; Vyalikh, D. V.; Molodtsov, S. L.; Fink, J.; Follath, R.; Eberhardt, W.; Büchner, B.; Pichler, T. Phys. Rev. B 2009, 80 075431
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Pichler, T.10
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33
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77951045209
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Note
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In all DFT calculations the distance between the graphene planes was 20 a.u., the Brillouin zone integration was performed using an uniform k-point grid 36 - 36 - 1, with the functional of ref 47, plane waves (60 Ry cut-off) and pseudopotentials, (48) using the PWSCF code. (49) An electronic smearing of 0.02 Ry with the Fermi?Dirac distribution was employed.
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35
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34548250859
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Park, C. H.; Giustino, F.; Cohen, M. L.; Louie, S. G. Phys. Rev. Lett. 2007, 99 086804
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Park, C.H.1
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37
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77951038912
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Non-self-consistent GW calculations have been performed starting from DFT-LDA wavefunctions, using a plasmon pole approximation, following the scheme of Hybertsen and Louie, (35) with the code YAMBO. (50) We use a 36 - 36 - 1 k-point grid for the primitive cell and an equivalent one for the supercell. Convergence in the number of bands and size of the dielectric constant has been carefully checked.
-
Non-self-consistent GW calculations have been performed starting from DFT-LDA wavefunctions, using a plasmon pole approximation, following the scheme of Hybertsen and Louie, (35) with the code YAMBO. (50) We use a 36 - 36 - 1 k-point grid for the primitive cell and an equivalent one for the supercell. Convergence in the number of bands and size of the dielectric constant has been carefully checked.
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41
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77951059603
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Notice that nonadiabatic corrections, not considered here, are though to be important for the G phonon but not for the K phonon, see ref 31.
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Notice that nonadiabatic corrections, not considered here, are though to be important for the G phonon but not for the K phonon, see ref 31.
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43
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1942451474
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For the B3LYP calculat ions we used the code CRYSTAL (;;;;;;;;;;: University of Torino: Torino)
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For the B3LYP calculat ions we used the code CRYSTAL (Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I. J.; D'Arco, Ph.; Llunell, M. CRYSTAL03 User's Manual: University of Torino: Torino, 2003)
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Civalleri, B.8
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D'arco, Ph.10
Llunell, M.11
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44
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77951028093
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using the TZ basis by Dunning (without the diffuse P-function). K-point sampling and thermal smearing are the same as in the GW calculations.
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using the TZ basis by Dunning (without the diffuse P-function). K-point sampling and thermal smearing are the same as in the GW calculations.
-
-
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45
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34249883885
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47
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77951034282
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We suppose that is the case also in multilayer graphene, althougt the band structure is different from that graphene, a result similar to the one we found for graphen holds, as we found for graphite. (27)
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We suppose that is the case also in multilayer graphene, althougt the band structure is different from that graphene, a result similar to the one we found for graphen holds, as we found for graphite. (27)
-
-
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48
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70350545870
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49
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61349120671
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Marini, A.; Hogan, C; Gruning, M.; Varsano, D. Comput. Phys. Commun. 2009, 180, 1392 (http://www.yambo-code.org)
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