相关论文: Local multiplet formation around a single vacancy …
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 introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial…
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…
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 density matrix renormalization group method is applied to obtain the ground state phase diagram of the single impurity Anderson model on the honeycomb lattice at half filling. The calculation of local static quantities shows that the…
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…
The Anderson model of an $s$-wave single-orbital correlated impurity placed on a noninteracting honeycomb lattice, a simplified model for studying an impurity on graphene, is used to investigate pseudogap Kondo problem. In this model, there…
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…
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,…
Taking into account the possibility of a p-wave hybridization function $V(\vec k)$ of ad-atom with Dirac electrons in graphene -- which arises for vacancies and hollow-site impurities -- we study the nature of magnetic moment formation…
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…
We study the magnetic properties in the vicinity of a single carbon defect in a monolayer of graphene. We include the unbound $\sigma$ orbital and the vacancy induced bound $\pi$ state in an effective two-orbital single impurity model. The…
We study the property of a magnetic impurity on a single-layer graphene within an Anderson impurity model. Due to the vanishing local density of states at the Fermi level in graphene, the impurity spin cannot be effectively screened out.…
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…
We theoretically investigate the spin resolved Friedel oscillation (FO) and quasiparticle interference (QPI) in graphene induced by an Anderson impurity. Once the impurity becomes magnetic, the resulted FO becomes spin dependent, which…
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using the MR configuration interaction (MRCI) method have been…
We investigate Kondo physics in a host with a strongly diverging density of states. This study is motivated by a recent work on vacancies in the graphene honeycomb lattice, whose density of states is enhanced at low energies due to…
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…
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…
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…