Irradiation-Induced Magnetism in Graphite: A Density Functional Study

Lehtinen, Pekka; Foster, Adam S.; Ma, Yuchen; Krasheninnikov, Arkady V.; Nieminen, Risto M.

doi:10.1103/physrevlett.93.187202

Cited by 653 publications

(611 citation statements)

References 34 publications

(37 reference statements)

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“…On the basis of density functional theory (DFT) calculations, it is well-known that on planar graphite, a relaxed monovacancy configuration has two of the dangling bonds partially reconstructing and the third bond emerging out of the plane. [56][57][58] Whereas non-spin-polarized DFT calculations predict this protrusion to be larger, 56,57 DFT calculations taking into account spin polarization predict an out-of-plane protrusion of 0.18 Å. 58 As DFT or advanced tight binding calculations are required to reproduce the monovacancy relaxation accurately, we resorted to exporting a DFT relaxed vacancy configuration to the Gromacs simulations.…”

Section: Methodsmentioning

confidence: 99%

“…[56][57][58] Whereas non-spin-polarized DFT calculations predict this protrusion to be larger, 56,57 DFT calculations taking into account spin polarization predict an out-of-plane protrusion of 0.18 Å. 58 As DFT or advanced tight binding calculations are required to reproduce the monovacancy relaxation accurately, we resorted to exporting a DFT relaxed vacancy configuration to the Gromacs simulations. The DFT-based relaxation was performed in a unit cell of 127 atoms using the plane wave basis Vienna ab initio simulation pack (VASP) code 59,60 and implementing the spin-polarized DFT with the generalized gradient approximation; for more details on relaxation process, see ref 58.…”

Section: Methodsmentioning

confidence: 99%

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Surfactant and Hydrocarbon Aggregates on Defective Graphite Surface: Structure and Dynamics

2008

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We have simulated the structure and aggregation kinetics of sodium dodecyl sulfate (SDS) and dodecane (C 12 ) on a graphite surface in the presence of point and line defects. We find that while vacancies do not affect the orientational bias of the molecules, they interfere with aggregate formation. Specifically, they disrupt the formation of extended aggregates. Line defects in the form of surface steps, on the other hand, tend to localize the aggregates in their vicinity and induce specific orientations along the step edges. We demonstrate that this orientational bias can be tuned by manipulating the terrace widths. These results suggest that extended defects could be employed to localize and orient surfactant aggregates on the basal plane of graphite, thus providing a means to create patterned aggregate domains.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Surfactant and Hydrocarbon Aggregates on Defective Graphite Surface: Structure and Dynamics

2008

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“…Their focus is on the possible occurrence of midgap states without introducing defects in the antidot lattice, as was the case in the original proposal by Pedersen et al 9 Many studies on magnetization have been reported for various graphene structures. [20][21][22][23][24][25][26][27] The origin of the magnetism can be understood based on the theory by Lieb, 20 and the subsequent related work by Inui et al 28 on the properties of the bipartite lattice. Single vacancies and their spin properties have been studied by, e.g., Lehtinen et al 21 and Palacios et al; 22 the latter paper also investigates voids in both graphene and graphene ribbons in detail using a mean-field Hubbard-model.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

et al. 2009

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Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work, we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spinpolarized density functional theory ͑DFT͒ and DFT based tight-binding ͑DFTB͒ and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict nondegenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spinsplitting of these states as well as magnetic moments obeying the Lieb theorem. The local-spin texture of both magnetic and nonmagnetic symmetries is addressed.

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“…While the origin of magnetic ordering in such systems is yet to be fully understood, it has been suggested that spin polarization may arise from local structural defects, 33,36,41,53 sterically protected carbon radicals 34 and chemical impurities. 30,40,43 A unique mechanism for spin ordering in graphene based systems is related to the appearance of edge states.…”

Section: Introductionmentioning

confidence: 99%

Half-Metallic Zigzag Carbon Nanotube Dots

Hod

Scuseria

2008

ACS Nano

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A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized ground state, where opposite spins are localized at the two zigzag edges in a long-range antifferomagnetic configuration. Relative stability analysis of the different spin states indicate that, for the shorter segments, spin-ordering should be present even at room temperature. The energy gap between the highest occupied and the lowest unoccupied molecular orbitals of the finite systems is found to be inversely proportional to the nanotubes segments length, suggesting a route to control their electronic properties. Similar to the case of zigzag graphene nanoribbons, half-metallic behavior is obtained under the influence of an external axial electric field.

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Irradiation-Induced Magnetism in Graphite: A Density Functional Study

Cited by 653 publications

References 34 publications

Surfactant and Hydrocarbon Aggregates on Defective Graphite Surface: Structure and Dynamics

Surfactant and Hydrocarbon Aggregates on Defective Graphite Surface: Structure and Dynamics

Density functional study of graphene antidot lattices: Roles of geometrical relaxation and spin

Half-Metallic Zigzag Carbon Nanotube Dots

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