Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory

Yan, Jia-An; Ruan, Weidong; Chou, M. Y.

doi:10.1103/physrevb.77.125401

Cited by 220 publications

(224 citation statements)

References 48 publications

(75 reference statements)

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“…Detailed analysis of LO and TO modes regarding their vibrational properties and couplings to electronic states leading to Kohn anomaly were also reported. 21,22 Upon the coverage of ⌰ =1/ 8 of CЈ the D 6h symmetry of graphene turns into the C 2v ͑or mm2͒ point group. It is seen from Fig.…”

Section: A Stability and Migration Of Carbon Adatomsmentioning

confidence: 99%

Adsorption of carbon adatoms to graphene and its nanoribbons

Ataca

Aktürk

Şahin

et al. 2011

Journal of Applied Physics

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Adsorption and diffusion of 3d transition metal atoms on the GaN (0001) This paper investigates the adsorption of carbon adatoms on graphene and its nanoribbons using first-principles plane wave calculations within density functional theory. The stability at high carbon adatom coverage, migration, and cluster formation of carbon atoms are analyzed. Carbon adatoms give rise to important changes in electronic and magnetic properties even at low coverage. While bare graphene is nonmagnetic semimetal, it is metallized and acquires magnetic moment upon coverage of carbon adatoms. Calculated magnetic moments vary depending on the coverage of adatoms even for large adatom-adatom distances. Electronic and magnetic properties of hydrogen passivated armchair and zigzag nanoribbons show strong dependence on the adsorption site. We also predict a new type of carbon impurity defect in graphene, which has a small formation energy. Interactions between distant carbon adatoms imply a long ranged interaction.

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Section: A Stability and Migration Of Carbon Adatomsmentioning

confidence: 99%

Adsorption of carbon adatoms to graphene and its nanoribbons

Ataca

Aktürk

Şahin

et al. 2011

Journal of Applied Physics

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“…20 It was found that the electron and hole bands touching at zero energy support chiral quasiparticles characterized by a Berry phase of Nπ for N layers. The phonon spectrum of ABC-stacked graphene has been investigated theoretically using density functional theory 21 and experimentally by using infrared absorption spectroscopy, where the intensities have been found to be much stronger than that of bilayer graphene. 22 Using magnetic fields up to 60 T, there has been evidence of the integer quantum Hall effect in trilayer graphene.…”

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confidence: 99%

Ferromagnetism in ABC-stacked trilayer graphene

2013

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In this article we study the ferromagnetic behavior of ABC-stacked trilayer graphene. This is done using a nearest-neighbor tight-binding model, in the presence of long-range Coulomb interactions. For a given electronelectron interaction g and doping level n, we determine whether the total energy is minimized for a paramagnetic or ferromagnetic configuration of our variational parameters. The g versus n phase diagram is first calculated for the unscreened case. We then include the effects of screening using a simplified expression for the fermion bubble diagram. We show that ferromagnetism in ABC-stacked trilayer graphene is more robust than in monolayer, in bilayer, and in ABA-stacked trilayer graphene. Although the screening reduces the ferromagnetic regime in ABC-stacked trilayer graphene, the critical doping level remains one order of magnitude larger than in unscreened bilayer graphene.

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“…Among the most used computational approaches we can mention the elastic continuum model [97,98], the first principles DFT also with Perdew-BurkeErnzerhof generalized gradient approximation [99][100][101], and the molecular dynamics simulations associated with the use of empirical interatomic potentials for the interactions between carbon atoms, which allows to treat larger systems [102]. The most effective have been demonstrated the Long-range Carbon Bond-Order Potential (LCBOPII) [103] and the parameterization by Lindsay et al [104].…”

Section: Dynamical Morphingmentioning

confidence: 99%

Morphing Graphene-Based Systems for Applications: Perspectives from Simulations

et al. 2017

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Graphene, the one-atom-thick sp 2 -hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high-tech fields. Many of these applications require its functionalization, e.g., with substitution of carbon atoms or adhesion of chemical species, creation of defects, modification of structure or morphology, to open an electronic band gap to use it in electronics, or to create 3D frameworks for volumetric applications. Understanding the morphology-properties relationship is the first step to efficiently functionalize graphene. Therefore, a great theoretical effort has been recently devoted to model graphene in different conditions and with different approaches involving different levels of accuracy and resolution. Here, we review the modeling approaches to graphene systems, with a special focus on atomistic level methods, but extending our analysis onto coarser scales. We illustrate the methods by means of applications with possible potential impact.

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Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory

Cited by 220 publications

References 48 publications

Adsorption of carbon adatoms to graphene and its nanoribbons

Adsorption of carbon adatoms to graphene and its nanoribbons

Ferromagnetism in ABC-stacked trilayer graphene

Morphing Graphene-Based Systems for Applications: Perspectives from Simulations

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