相关论文: Stable antiferromagnetic graphone

Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display crucial features, such as high mechanical…

In this thesis, I propose a practical way to stabilize half passivated graphene (graphone). I show that the dipole moments induced by a hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice of…

We have fabricated transistor structures using fluorinated single-layer graphene flakes and studied their electronic properties at different temperatures. Compared with pristine graphene, fluorinated graphene has very large and strongly…

We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…

Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of $\alpha$-graphyne monolayer. We find that a spontaneous…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

We study the quantum many-body ground states of electrons on the half-filled honeycomb lattice with short- and long-ranged density-density interactions as a model for graphene. To this end, we employ the recently developed truncated-unity…

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…

We investigate the effect of an applied uniaxial strain on the ferromagnetic instability due to long- range Coulomb interaction between Dirac fermions in graphene. In case of undeformed graphene the ferromagnetic exchange instability occurs…

We previously show [JETP Letters, {\bf 114}, 763 (2021)] that a graphene sample placed on a ferromagnetic substrate demonstrates a cooperative magnetoelectronic instability. The instability induces a gap in the electronic spectrum and a…

The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…

We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be…

We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…

The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies…

Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…

The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…

The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectrum shows that up to $16\%$ strain the germanene lattice is…

In this paper, we propose a practical way to stabilize half-hydrogenated graphene (graphone). We show that the dipole moments induced by an hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice…