Abstract
We present a first-principles density functional theory study on the structural, electronic and dynamical properties of a novel barium doped graphene phase. Low energy electron diffraction of barium doped graphene presents clear evidence of (2 × 2) spots induced by barium adatoms with BaC8 stoichiometry. First principles calculations reveals that the phase is thermodynamically stable but unstable to segregation towards the competitive BaC6 monolayer phase. The calculation of phonon spectrum confirms the dynamical stability of the BaC8 phase indicating its metastability, probably stabilized by doping and strain conditions due to the substrate. Barium induces a relevant doping of the graphene π states and new barium-derived hole Fermi surface at the M-point of the (2 × 2) Brillouin zone. In view of possible superconducting phase induced by foreign dopants in graphene, we studied the electron–phonon coupling of this novel (2 × 2) obtaining λ = 0.26, which excludes the stabilization of a superconducting phase.
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G. Dresselhaus, M.S. Dresselhaus, Adv. Phys. 30, 139 (1981)
M. Inagaki, J. Mater. Res. 4, 1560 (1989)
D. Guérard, H. Fuzellier, in The Graphite Intercalation Compounds and their Applications (Springer US, Boston, MA, 1991), pp. 695–707
N.B. Hannay, T.H. Geballe, B.T. Matthias, K. Andres, P. Schmidt, D. MacNair, Phys. Rev. Lett. 14, 225 (1965)
I.T. Belash, A.D. Bronnikov, O.V. Zharikov, A.V. Palnichenko, Solid State Commun. 64, 1445 (1987)
T.E. Weller, M. Ellerby, S.S. Saxena, R.P. Smith, N.T. Skipper, Nat. Phys. 1, 39 (2005)
N. Emery, C. Hérold, M. d’Astuto, V. Garcia, C. Bellin, J.F. Marêché, P. Lagrange, G. Loupias, Phys. Rev. Lett. 95, 087003 (2005)
M. Calandra, F. Mauri, Phys. Rev. Lett. 95, 237002 (2005)
L. Boeri, G.B. Bachelet, M. Giantomassi, O.K. Andersen, Phys. Rev. B 76, 064510 (2007)
S.-L. Yang, J.A. Sobota, C.A. Howard, C.J. Pickard, M. Hashimoto, D.H. Lu, S.-K. Mo, P.S. Kirchmann, Z.-X. Shen, Nat. Commun. 5, 3493 (2014)
J.S. Kim, L. Boeri, J.R. O’Brien, F.S. Razavi, R.K. Kremer, Phys. Rev. Lett. 99, 027001 (2007)
S. Heguri, N. Kawade, T. Fujisawa, A. Yamaguchi, A. Sumiyama, K. Tanigaki, M. Kobayashi, Phys. Rev. Lett. 114, 247201 (2015)
M. Calandra, F. Mauri, Phys. Rev. B 74, 094507 (2006)
A. Gauzzi, S. Takashima, N. Takeshita, C. Terakura, H. Takagi, N. Emery, C. Hérold, P. Lagrange, G. Loupias, Phys. Rev. Lett. 98, 067002 (2007)
G. Profeta, M. Calandra, F. Mauri, Nat. Phys. 8, 131 (2012)
B.M. Ludbrook, G. Levy, P. Nigge, M. Zonno, M. Schneider, D.J. Dvorak, C.N. Veenstra, S. Zhdanovich, D. Wong, P. Dosanjh, C. Straßer, A. Stöhr, S. Forti, C.R. Ast, U. Starke, A. Damascelli, Proc. Natl. Acad. Sci. 112, 11795 (2015)
Y. Cao, V. Fatemi, S. Fang, K. Watanabe, T. Taniguchi, E. Kaxiras, P. Jarillo-Herrero, Nature 556, 43 (2018)
M. Petrović, I. Š. Rakić, S. Runte, C. Busse, J.T. Sadowski, P. Lazić, I. Pletikosić, Z.-H. Pan, M. Milun, P. Pervan, N. Atodiresei, R. Brako, D. Šokčević, T. Valla, T. Michely, M. Kralj, Nat. Commun. 4, 2772 (2013)
N.I. Verbitskiy, A.V. Fedorov, C. Tresca, G. Profeta, L. Petaccia, B.V. Senkovskiy, D.Y. Usachov, D.V. Vyalikh, L.V. Yashina, A.A. Eliseev, T. Pichler, A. Grüneis, 2D Mater. 3, 045003 (2016)
N.I. Verbitskiy, A.V. Fedorov, G. Profeta, A. Stroppa, L. Petaccia, B. Senkovskiy, A. Nefedov, C. Wöll, D.Y. Usachov, D.V. Vyalikh, L.V. Yashina, A.A. Eliseev, T. Pichler, A. Grüneis, Sci. Rep. 5, 17700 (2015)
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
G. Profeta, C. Tresca, A. Sanna, in Electron–Phonon Coupling in Two-Dimensional Superconductors: Doped Graphene and Phosphorene (Springer International Publishing, Cham, 2017), pp. 31–45
D. Guerard, M. Chaabouni, P. Lagrange, M.E. Makrini, A. Herold, Carbon 18, 257 (1980)
Z. Wang, S.M. Selbach, T. Grande, RSC Adv. 4, 4069 (2014)
L.A. Girifalco, T.O. Montelbano, J. Mater. Sci. 11, 1036 (1976)
C. Tresca, N. Verbitskiy, A. Fedorov, A. Grüneis, G. Profeta, Surf. Sci. 665, 28 (2017)
L. Daukiya, M.N. Nair, S. Hajjar-Garreau, F. Vonau, D. Aubel, J.L. Bubendorff, M. Cranney, E. Denys, A. Florentin, G. Reiter, L. Simon, Phys. Rev. B 97, 035309 (2018)
E.R. Margine, F. Giustino, Phys. Rev. B 90, 014518 (2014)
J. Kleeman, K. Sugawara, T. Sato, T. Takahashi, Phys. Rev. B 87, 195401 (2013)
C.A. Howard, M.P.M. Dean, F. Withers, Phys. Rev. B 84, 241404 (2011)
N. Jung, B. Kim, A.C. Crowther, N. Kim, C. Nuckolls, L. Brus, ACS Nano 5, 5708 (2011)
A.M. Saitta, M. Lazzeri, M. Calandra, F. Mauri, Phys. Rev. Lett. 100, 226401 (2008)
M.P.M. Dean, C.A. Howard, S.S. Saxena, M. Ellerby, Phys. Rev. B 81, 045405 (2010)
A.C. Walters, C.A. Howard, M.H. Upton, M.P.M. Dean, A. Alatas, B.M. Leu, M. Ellerby, D.F. McMorrow, J.P. Hill, M. Calandra, F. Mauri, Phys. Rev. B 84, 014511 (2011)
P.B. Allen, R.C. Dynes, Phys. Rev. B 12, 905 (1975)
A. Grüneis, K. Kummer, D.V. Vyalikh, New J. Phys. 11, 073050 (2009)
D. Haberer, L. Petaccia, A.V. Fedorov, C.S. Praveen, S. Fabris, S. Piccinin, O. Vilkov, D.V. Vyalikh, A. Preobrajenski, N.I. Verbitskiy, H. Shiozawa, J. Fink, M. Knupfer, B. Büchner, A. Grüneis, Phys. Rev. B 88, 081401 (2013)
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Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.
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Tresca, C., Verbitskiy, N.I., Grüneis, A. et al. Ab initio study of the (2 × 2) phase of barium on graphene. Eur. Phys. J. B 91, 165 (2018). https://doi.org/10.1140/epjb/e2018-90141-6
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DOI: https://doi.org/10.1140/epjb/e2018-90141-6