Related papers: Multiple spin state analysis applied to graphite-l…
The collective behavior of spins in a dilute magnetic semiconductor is determined by their mutual interactions and influenced by the underlying crystal structure. Hence, we begin with the atomic quantum-mechanical description of this system…
Using the first-principles spin density functional approach, we have studied magnetism of a new type of all-carbon nanomaterials, i.e., the carbon nanowires inserted into the single-walled carbon nanotubes. It is found that if the 1D carbon…
We discuss the possibility of coexistence of spin-singlet superconductivity and ferromagnetism in a model where the same electrons are assumed responsible for both of them. Our calculations include both zero and finite momentum pairing…
The tunable magnetism at graphene edges with lengths of up to 48 unit cells is analyzed by an exact diagonalization technique. For this we use a generalized interacting one-dimensional model which can be tuned continuously from a limit…
Nickel-adsorbed graphene was prepared by first synthesizing graphite oxide (GO) by modified Hummers' method and then reducing a solution containing both GO and $Ni^{2+}$. EDX analysis showed 31 atomic percent nickel was present.…
There has been a lot of excitement around the observation of superconductivity in twisted bilayer graphene, associated to flat bands close to the Fermi level. Such correlated electronic states also occur in multilayer rhombohedral stacked…
Magnetism in single-side hydrogenated (C$_2$H) and fluorinated (C$_2$F) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We predict a frustrated ground state for both systems, which…
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We…
Magnetic confinement in graphene has been of recent and growing interest because its potential applications in nanotechnology. In particular, the observation of the so called magnetic edge states in graphene has opened the possibility to…
Low dimensional carbon-based materials are interesting because they can show intrinsic $\pi$-magnetism associated to p-electrons residing in specific open-shell configurations. Consequently, during the last years there have been impressive…
We report the existence of zero energy surface states localized at zigzag edges of $N$-layer graphene. Working within the tight-binding approximation, and using the simplest nearest-neighbor model, we derive the analytic solution for the…
Strongly correlated ground states and exotic quasiparticle excitations in low-dimensional systems are central research topics in the solid state research community. The present work develops a new layered material and explores the physical…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Two types of graphene nanoribbons: (a) potassium-split graphene nanoribbons (GNRs), and (b) oxidative unzipped and chemically converted graphene nanoribbons (CCGNRs) were investigated for their magnetic properties using the combination of…
Edge states in narrow quasi two-dimensional nanostructures determine, to a large extent, their electric, thermoelectric and magnetic properties. Non-magnetic edge states may quite often lead to topological insulator type behavior. However…
Graphene nano-flakes (GNFs) are predicted to host spin-polarized metallic edge states, which are envisioned for exploration of spintronics at the nanometer scale. To date, experimental realization of GNFs is only in its infancy because of…
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…
The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities[1-4]. This has been suggested as the reason why it is not strongly supported in large-scale numerical calculations[5]. However,…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
We show that the physics of deformation in $\alpha$-, $\beta$-, and $6,6,12$-graphyne is, despite their significantly more complex lattice structures, remarkably close to that of graphene, with inhomogeneously strained graphyne described at…