Magnetic Structure of Hydrogen Induced Defects on Graphene

Abstract

Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and Hartree-Fock calculations allows us to identify the main characteristics of the magnetic structure of the defect. We use this information to formulate an Anderson-Hubbard model that captures the main physical ingredients of the system, while still allowing a rigorous treatment of the electronic correlations. We find that the large hydrogen-carbon hybridization puts the structure of the defect half-way between the one corresponding to an adatom weakly coupled to pristine graphene and a carbon vacancy. The impurity's magnetic moment leaks into the graphene layer where the electronic correlations on the C atoms play an important role in stabilizing the magnetic solution. Finally, we discuss the implications for the Kondo effect.

10 pages, 10 figs

References in corpus (31)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Control of graphene's properties by reversible hydrogenation
• Chiral tunneling and the Klein paradox in graphene
• Room-Temperature Quantum Hall Effect in Graphene
• The numerical renormalization group method for quantum impurity systems
• Magnetism in Graphene Induced by Single-Atom Defects
• Emergence of magnetism in graphene materials and nanostructures
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Magnetic Correlations at Graphene Edges
• Disorder Induced Localized States in Graphene
• Imaging and Dynamics of Light Atoms and Molecules on Graphene
• Tunneling Spin Injection into Single Layer Graphene
• Tunneling Spin Injection into Single Layer Graphene (Supplementary Information)
• Vacancy induced magnetism in graphene and graphene ribbons
• Magnetism in Disordered Graphene and Irradiated Graphite
• Understanding adsorption of hydrogen atoms on graphene
• Spin currents in rough graphene nanoribbons: Universal fluctuations and spin injection
• Localized Magnetic States in Graphene
• Monovalent impurities on graphene: midgap states and migration barriers
• Kondo Quantum Criticality of Magnetic Adatoms in Graphene
• Phase transitions in the pseudogap Anderson and Kondo models: Critical dimensions, renormalization group, and local-moment criticality
• Localized Spins on Graphene
• Electrical Control of the Chemical Bonding of Fluorine on Graphene
• Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: Correlated electronic structure calculations
• Upper-critical dimension in a quantum impurity model: Critical theory of the asymmetric pseudogap Kondo problem
• Gate-controlled Kondo screening in graphene: Quantum criticality and electron-hole asymmetry
• Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation
• Interactions and magnetic moments near vacancies and resonant impurities in graphene
• Universal crossovers and critical dynamics of quantum phase transitions: A renormalization group study of the pseudogap Kondo problem
• Edge states interferometry and spin rotations in zigzag graphene nanoribbons

Cited by in corpus (29)

• Graphene Spintronics
• Spin-orbit coupling in hydrogenated graphene
• The Physics of Kondo Impurities in Graphene
• Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C${}_2$F and C${}_2$H
• Fluorine-induced local magnetic moment in graphene: A hybrid DFT study
• Kondo effect with diverging hybridization: possible realization in graphene with vacancies
• Tight-Binding Model for Adatoms on Graphene: Analytical Density of States, Spectral Function, and Induced Magnetic Moment
• Defect-induced magnetism and Yu-Shiba-Rusinov states in twisted bilayer graphene
• Scanning tunneling spectroscopy and Dirac point resonances due to a single Co adatom on gated graphene
• Unconventional Yu-Shiba-Rusinov states in hydrogenated graphene
• Selective Hydrogen Adsoprtion in Graphene Rotated Bilayers
• Anomalous magnetism in hydrogenated graphene
• Diffusion of fluorine adatoms on doped graphene
• Gate-tunable Kondo resistivity and dephasing rate in graphene studied by numerical renormalization group calculations
• Gate-tunable magnetism of C adatoms on graphene
• Theoretical Analysis on Pseudo-Degenerate Zero-Energy Modes in Vacancy-Centered Hexagonal Armchair Nanographene
• Effect of an external electric field on local magnetic moments in silicene
• Spin relaxation in fluorinated single and bilayer graphene
• Gate induced enhancement of spin-orbit coupling in dilute fluorinated graphene
• Formation of localized magnetic states in graphene in hollow-site adsorbed adatoms
• Impurities and electronic localization in graphene bilayers
• Kondo effect due to a hydrogen impurity in graphene: a multichannel Kondo problem with diverging hybridization
• Evidence of tunable magnetic coupling in hydrogenated graphene
• Critical temperature of two-dimensional hydrogenated multilayer graphene-based diluted ferromagnet
• Partial preservation of chiral symmetry and colossal magnetoresistance in adatom doped graphene
• Stable local moments of vacancies and hollow-site impurities in graphene
• Tuning magnetism in graphene nanoribbons via strain and adatoms
• Magnetic correlation effects by the topological zero mode in a hydrogenated graphene vacancy $V_{111}$
• Impurity states and Localization in Bilayer Graphene: the Low Impurity Concentration Regime