Magnetism of carbon-based materials

We investigate magnetism in amorphous carbon as suggested by the recently reported ferromagnetism in a new form of amorphous carbon. We use spin constrained first-principles simulations to obtain amorphous carbon structures with the desired magnetization. We show that the existence of $sp^2$-like 3-fold coordinated carbon atoms plays an important role in obtaining magnetism in amorphous carbon. The detailed geometries of 3-fold carbon atoms induce the magnetic order in amorph...

We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite direction. The spins are fully polarized at the Fermi level and net magnetic moment per unit cell is an integer multiple of Bohr magneton. The spin-dependent electronic structure can be engineered by changing the number of carbon and type of tran...

We perform a first principle calculation on the electronic properties of carbon doped graphitic boron nitride graphitic BN. It was found that carbon substitution for either boron or nitrogen atom in graphitic BN can induce spontaneous magnetization. Calculations based on density functional theory with the local spin density approximation on the electronic band structure revealed a spin polarized, dispersionless band near the Fermi energy. Spin density contours showed that the...

As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1, sp^2, and sp^3 hybridizations, carbon can be stabilized in various allotropes, including amorphous carbon, graphite, diamond, polycyclic aromatic hydrocarbon, fullerenes, graphene, and carbon nanotubes.

To induce intrinsic magnetism in the nominally nonmagnetic carbon materials containing only $s$ and $p$ electrons is an intriguing yet challenging task. Here, based on first-principles electronic structure calculations, we propose a universal approach inspired by Ovchinnikov's rule to guide us the design of a series of imaginative magnetic all-carbon structures. The idea is to combine the differently stacked graphene layers via the acetylenic linkages (-C$\equiv$C-) to obtain...

Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is C48H24 graphene molecule, which has three dihydrogenated (-CH2) zigzag edges. There are several multiple spin states competing for stable minimum energy in the same atomic topology. Both molecular orbital and density function theory methods indi...

Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and boron (electron deficient) atoms to visualize the effect on their magnetic properties. Interaction energies suggests that the resultant dimer structures are energetically favourable and hence can be formed experimentally. There is significant c...

Besides graphite and diamond, the solid allotropes of carbon in sp2 and sp3 hybridization, the possible existence of a third allotrope based on the sp-carbon linear chain, the Carbyne, has stimulated researchers for a long time. The advent of fullerenes, nanotubes and graphene has opened new opportunities and nurtured the interest in novel carbon allotropes including linear structures. The efforts made in this direction produced a number of interesting sp-hybridized carbon mo...

Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon materials opens up a profusion of new striking applications. Magnetic properties induced by defects on graphite structures, such as pores, edges of the planes and topological defects, have been theoretically predicted. The possible coexistence o...

This is a 20% excerpt of the manuscript entitled Nanomagnetism in Otherwise Nonmagnetic Materials which has been reviewed and approved for the publication in Handbook of Nanophysics (HNP), 7 Volumes, 300 Chapters Klaus D. Sattler, Editor, Taylor&Francis Publisher (CRC Press). In the present version the Introduction, Tutorial, Figures, Tables, critical analysis and Conclusions are omitted. The manuscript may serve as a source of references. The 20% excerpt is placed on cond-ma...