Journal ArticleDOI
Superconductivity in metal‐coated graphene
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In this article, the possibility of inducing electron-phonon mediated superconductivity in a graphene sheet by doping its surface with alkaline metal adatoms was explored by first-principles density functional theory.Abstract:
In this work we explore, by first-principles density functional theory (DFT) calculations, the possibility of inducing electron–phonon mediated superconductivity in a graphene sheet by doping its surface with alkaline metal adatoms. We demonstrate that, contrary to what could be naively believed, simple exfoliation to one layer of superconducting graphite intercalated compounds (GICs) does not necessarily lead to superconducting graphene, as it is the case in CaC6. On the contrary, it is meaningful to look for superconductivity in monolayers obtained by exfoliating non-superconducting GICs. In particular, we demonstrate that Li coating and double-coating of graphene leads to superconductivity in graphene with Tc that could be as large as 18 K.read more
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Dissertation
Superconductivity in the intercalated graphite compounds C6Yb and C6Ca
TL;DR: In this paper, the discovery of superconductivity in intercalated graphite compounds C6Yb and C6Ca was discussed and a novel technique for synthesis of these intercalates has been developed, and is presented in detail.
Journal ArticleDOI
Raman spectroscopy of graphite intercalation compounds: Charge transfer, strain, and electron–phonon coupling in graphene layers
TL;DR: In this paper, a combination of Raman and calculations of the density and the electronic band structure in GICs can serve as a tool to elucidate the electronic structure, electron-phonon coupling, charge transfer, and lattice parameters.
Journal ArticleDOI
Adsorption of alkali metal atoms on germanene: A first-principles study
TL;DR: In this article, the structural, energetic and electronic properties of alkali metal (AM) atoms (including Li, Na and K) adsorbed germanene with a wide range of coverages are investigated by means of first-principles calculations.
Journal ArticleDOI
Structural, electronic and magnetic properties of 3d transition metal atom adsorbed germanene: A first-principles study
TL;DR: In this article, the structural, electronic and magnetic properties of germanene adsorbed with 10 different 3D transition metal (TM) atoms have been investigated by using the spin-polarized DFT calculations.
Journal ArticleDOI
Influence of lithium doping on the thermodynamic properties of graphene based superconductors
TL;DR: The superconducting phase in graphene can be induced by doping its surface with lithium atoms and it is shown that the critical temperature (TC) for the LiC6 and Li2C6 compounds changes from 8.55 K to 21.83 K.
References
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Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
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Graphene: Status and Prospects
TL;DR: This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.
Journal ArticleDOI
Experimental observation of the quantum Hall effect and Berry's phase in graphene
TL;DR: In this paper, an experimental investigation of magneto-transport in a high-mobility single layer of Graphene is presented, where an unusual half-integer quantum Hall effect for both electron and hole carriers in graphene is observed.