Related papers: Magnetism and structure at a vacancy in graphene
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…
The resonant behaviour of vacancy states in graphene is well-known but some ambiguities remain concerning in particular the nature of the so-called zero energy modes. Other points are not completely elucidated in the case of low but finite…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…
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…
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility of their spintronics application. This paper provides a…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
We analyze interaction effects on boundary states of single layer graphene. Near a half filled band, both short and long-ranged interactions lead to a fully spin polarized configuration. In addition, the band of boundary states acquires a…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
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…
Vacancy-induced magnetism in graphene bilayers is investigated using spin-polarized density functional theory calculations. One of two graphene layers has a monovacancy. Two atomic configurations for bilayers are considered with respect to…
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…
We examine the magnetic properties of the localized states induced by lattice vacancies in bilayer graphene with an unrestricted Hartree-Fock calculation. We show that with realistic values of the parameters and for experimentally…
The presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom…
We present a theoretical study of the electronic structure of magnetically modulated graphene. We consider monolayer graphene in the presence of a perpendicular magnetic field and a unidirectional weak magnetic modulation. The density of…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Magnetism is a prototypical phenomenon of quantum collective state, and has found ubiquitous applications in semiconductor technologies such as dynamic random access memory (DRAM). In conventional materials, it typically arises from the…
Vacancies in graphene lead to the appearance of localized electronic states with non-vanishing spin moments. Using a mean-field Hubbard model and an effective double-quantum dot description we investigate the influence of strain on…
With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a…