Related papers: On the connection between structural distortion an…
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…
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…
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…
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…
Atomic vacancies have a strong impact in the mechanical, electronic and magnetic properties of graphene-like materials. By artificially generating isolated vacancies on a graphite surface and measuring their local density of states on 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…
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…
Vacancy-induced magnetization of a graphene layer is investigated by means of a first principle DFT method. Calculations of the formation energy and the magnetization by creating the different number of vacancies in a supercell show that a…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
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…
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…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
We present ab initio calculations for single-atom vacancies in graphene. In agreement with earlier work, we find that vacancies are responsible for the magnetism recently observed experimentally, creating a center with net spin. For small…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
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,…
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…
We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism due to the…
At the heart of current information nanotechnology lies the search for ideal platforms hosting the smallest possible magnets, i.e. single atoms with magnetic moments pointing out-of-plane, as requested in a binary-type of memory. For this…