Related papers: Multiple spin state analysis applied to graphite-l…
We study the instability of the metallic state towards the formation of a new ground state in graphene doped near the van Hove singularity. The system is described by the Hubbard model and a field theoretical approach is used to calculate…
By means of quantum Monte Carlo (QMC) calculations from first principles, we study the ground-state properties of the narrowest zigzag graphene nanoribbon, with an infinite linear acene structure. We show that this quasi-one-dimensional…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanorings, would change for their Mobius counterparts is an…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged backbone surmounted by a periodic, triangular notched region of variable size. The…
One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional…
The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…
Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…
The specific band structure of graphene, with its unique valley structure and Dirac neutrality point separating hole states from electron states has led to the observation of new electronic transport phenomena such as anomalously quantized…
The magnetism by the edge states in graphene is investigated theoretically. An instability of the pseudo-spin order of the edge states induces ferrimagnetic order in the presence of the Coulomb interaction. Although the next…
Graphitic nanostructures, e.g. carbon nanotubes (CNT) and graphene, have been proposed as ideal materials for spin conduction[1-7]; they have long electronic mean free paths[8] and small spin-orbit coupling[9], hence are expected to have…
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…
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…
Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
We theoretically design a graphene-based all-organic ferromagnetic semiconductor by terminating zigzag graphene nanoribbons (ZGNRs) with organic magnets. A large spin-split gap with 100% spin polarized density of states near the Fermi…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings, in order to study its thermal equilibrium properties. We consider two cases which have different ground-states: the edge…
Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making graphene a promising platform for spintronics and quantum information technologies. Here, we use first-principles density-matrix…