Related papers: Intertwined Lattice Deformation and Magnetism in M…
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…
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 $first-principles$…
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,…
Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy…
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 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…
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…
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 employ the Green's function technique to investigate the vacancy-induced quasi-localized magnetic moment formation in mono-layer graphene starting with the Dirac Hamiltonian, which focuses on the {\pi}- orbitals only, involving the…
Vacancy defects in isotropic noncollinear antiferromagnets produce long-range spin textures. By developing a "magnetic elasticity theory", we demonstrate that a vacancy-induced readjustment in the spin configuration decays algebraically…
We study the local moment formation and the Kondo effect at single-atom vacancies in Graphene. We develop a model accounting for the vacancy reconstruction as well as non-planarity effects induced by strain and/or temperature. Thus, we find…
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…
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…
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…
This study theoretically investigated the magnetic properties and electronic structure of a graphene-based nano-spin-valve-like structure. Magnetic nickel layers on both sides of the graphene were considered. A spin-polarized…
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…
We demonstrate the emergence of a robust tetrahedral magnetic ground state in monolayer graphene doped to the van Hove singularity (vHS). This noncoplanar, gapped spin configuration - featuring four equally inclined moments - has been…
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…
In mean-field-theory bilayer graphene's massive Dirac fermion model has a family of broken inversion symmetry ground states with charge gaps and flavor dependent spontaneous inter layer charge transfers. We use a lattice Hartree-Fock model…