相关论文: Spin coupling around a carbon atom vacancy in grap…

Using density functional calculations we have investigated the local spin moment formation and lattice deformation in graphene when an isolated vacancy is created. We predict two competing equilibrium structures: a ground state planar…

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…

Removing a single-carbon vacancy introduces (quasi-)localized states for both and electrons in graphene. Interactions between the localized dangling bond and quasilocalized electrons of a single-carbon vacancy in graphene are predicted to…

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…

The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…

Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…

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…

The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…

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…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…

Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…

Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…

We study the ground state properties of an ABA-stacked trilayer graphene. The low energy band structure can be described by a combination of both a linear and a quadratic particle-hole symmetric dispersions, reminiscent of monolayer- and…

Predictions state that graphene can spontaneously develop magnetism from the Coulomb repulsion of its $\pi$-electrons, but its experimental verification has been a challenge. Here, we report on the observation and manipulation of individual…

Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…

To better understand the electronic structure of a single vacancy in graphene, we study the ground state property of an effective Anderson model, consisting of three dangling $sp^2$ orbitals of the surrounding carbon atoms around the…

Graphene nanoflakes are interesting because electrons are naturally confined in these quasi-zero-dimensional structures, whereas confinement in bulk graphene would require a band gap. Vacancies inside the graphene lattice lead to localized…

The pristine graphene is strongly diamagnetic. However, graphene with single carbon atom defects could exhibit paramagnetism with local magnetic moments ~ 1.5 per vacancy1-6. Theoretically, both the electrons and electrons of graphene…

We present a detailed theoretical study of bilayer-graphene's electronic properties in the presence of electric and magnetic fields. Using group-theoretical methods, we derive an invariant expansion of the Hamiltonian for electron states…