On the Ruderman-Kittel-Kasuya-Yosida interaction in graphene

The two dimensionality plus the linear band structure of graphene leads to new behavior of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, which is the interaction between two magnetic moments mediated by the electrons of the host crystal. We study this interaction from linear response theory. There are two equivalent methods both of which may be used for the calculation of the susceptibility, one involving the integral over a product of two Green's functions and the second that involves the excitations between occupied and unoccupied states, which was followed in the original work of Ruderman and Kittel. Unlike the $J \propto (2k_FR)^{-2} \sin (2k_FR)$ behavior of an ordinary two-dimensional (2D) metal, $J$ in graphene falls off as $1/R^3$, shows the $1 + \cos ((\bm{K}-\bm{K'}).\bm{R})$-type of behavior, which contains an interference term between the two Dirac cones, and it oscillates for certain directions and not for others. Quite interestingly, irrespective of any oscillations, the RKKY interaction in graphene is always ferromagnetic for moments located on the same sublattice and antiferromagnetic for moments on the opposite sublattices, a result that follows from particle-hole symmetry.Comment: 12 pages, 5 figures, submitted to AIP Conference Proceeding

RKKY Interaction in Graphene from Lattice Green's Function

We study the exchange interaction $J$ between two magnetic impurities in graphene (the RKKY interaction) by directly computing the lattice Green's function for the tight-binding band structure for the honeycomb lattice. The method allows us to compute $J$ numerically for much larger distances than can be handled by finite-lattice calculations as well as for small distances. % avoids the use of a cutoff function often invoked in the literature to curtail the diverging contributions from the linear bands and yields results that are valid for all distances. In addition, we rederive the analytical long-distance behavior of $J$ for linearly dispersive bands and find corrections to the oscillatory factor that were previously missed in the literature. The main features of the RKKY interaction in graphene are that unlike the $J \propto (2k_FR)^{-2} \sin (2k_FR)$ behavior of an ordinary 2D metal in the long-distance limit, $J$ in graphene falls off as $1/R^3$, shows the $1 + \cos ((K-K').R)$-type oscillations with additional phase factors depending on the direction, and exhibits a ferromagnetic interaction for moments on the same sublattice and an antiferromagnetic interaction for moments on the opposite sublattices as required by particle-hole symmetry. The computed $J$ with the full band structure agrees with our analytical results in the long-distance limit including the oscillatory factors with the additional phases.Comment: 8 pages, 11 figure

Analytical Expression for the RKKY Interaction in Doped Graphene

We obtain an analytical expression for the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction $J$ in electron or hole doped graphene for linear Dirac bands. The results agree very well with the numerical calculations for the full tight-binding band structure in the regime where the linear band structure is valid. The analytical result, expressed in terms of the Meijer G-function, consists of a product of two oscillatory terms, one coming from the interference between the two Dirac cones and the second coming from the finite size of the Fermi surface. For large distances, the Meijer G-function behaves as a sinusoidal term, leading to the result $J \sim R^{-2} k_F \sin (2 k_F R) {1 + \cos[(K-K').R]}$ for moments located on the same sublattice. The $R^{-2}$ dependence, which is the same for the standard two-dimensional electron gas, is universal irrespective of the sublattice location and the distance direction of the two moments except when $k_F =0$ (undoped case), where it reverts to the $R^{-3}$ dependence. These results correct several inconsistencies found in the literature.Comment: 5 pages, 5 figure

RKKY Interaction in Graphene from Lattice Green's Function

http://arxiv.org/abs/1008.4834We study the exchange interaction $J$ between two magnetic impurities in graphene (the RKKY interaction) by directly computing the lattice Green's function for the tight-binding band structure for the honeycomb lattice. The method allows us to compute $J$ numerically for much larger distances than can be handled by finite-lattice calculations as well as for small distances. % avoids the use of a cutoff function often invoked in the literature to curtail the diverging contributions from the linear bands and yields results that are valid for all distances. In addition, we rederive the analytical long-distance behavior of $J$ for linearly dispersive bands and find corrections to the oscillatory factor that were previously missed in the literature. The main features of the RKKY interaction in graphene are that unlike the $J \propto (2k_FR)^{-2} \sin (2k_FR)$ behavior of an ordinary 2D metal in the long-distance limit, $J$ in graphene falls off as $1/R^3$, shows the $1 + \cos ((K-K').R)$-type oscillations with additional phase factors depending on the direction, and exhibits a ferromagnetic interaction for moments on the same sublattice and an antiferromagnetic interaction for moments on the opposite sublattices as required by particle-hole symmetry. The computed $J$ with the full band structure agrees with our analytical results in the long-distance limit including the oscillatory factors with the additional phases.This work was supported by the U. S. Department of Energy through Grant No. DE-FG02-00ER45818

Electronic structure of the substitutional vacancy in graphene: Density-functional and Green's function studies

We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the all-electron spin-polarized linear augmented plane wave (LAPW) method. The three $sp^2 \sigma$ dangling bonds adjacent to the vacancy introduce localized states (V$\sigma$) in the mid-gap region, which split due to the crystal field and a Jahn-Teller distortion, while the $p_z \pi$ states introduce a sharp resonance state (V$\pi$) in the band structure. For a planar structure, symmetry strictly forbids hybridization between the $\sigma$ and the $\pi$ states, so that these bands are clearly identifiable in the calculated band structure. As for the magnetic moment of the vacancy, the Hund's-rule coupling aligns the spins of the four localized V$\sigma_1 \uparrow \downarrow$, V$\sigma_2 \uparrow$, and the V$\pi \uparrow$ electrons resulting in a S=1 state, with a magnetic moment of $2 \mu_B$, which is reduced by about $0.3 \mu_B$ due to the anti-ferromagnetic spin-polarization of the $\pi$ band itinerant states in the vicinity of the vacancy. This results in the net magnetic moment of $1.7 \mu_B$. Using the Lippmann-Schwinger equation, we reproduce the well-known $\sim 1/r$ decay of the localized V$\pi$ wave function with distance and in addition find an interference term coming from the two Dirac points, previously unnoticed in the literature. The long-range nature of the V$\pi$ wave function is a unique feature of the graphene vacancy and we suggest that this may be one of the reasons for the widely varying relaxed structures and magnetic moments reported from the supercell band calculations in the literature.Comment: 24 pages, 15 figures. Accepted for publication in New Journal of Physic

Electronic structure of the substitutional vacancy in graphene: density-functional and Greens function studies (vol 14, 083004, 2012)

Link to the corrected article: [https://vinar.vin.bg.ac.rs/handle/123456789/4991