相关论文: Stable antiferromagnetic graphone

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…

Experiments are finally revealing intricate facts about graphene which go beyond the ideal picture of relativistic Dirac fermions in pristine two dimensional (2D) space, two years after its first isolation. While observations of rippling…

The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…

Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…

The electronic and crystallographic structure of the graphene/Rh(111) moir\'e lattice is studied via combination of density-functional theory calculations and scanning tunneling and atomic force microscopy (STM and AFM). Whereas the…

Spintronics in ferromagnetic metals is built on a complementary set of phenomena in which magnetic configurations influence transport coefficients and transport currents alter magnetic configurations. In this Letter we propose that…

The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…

Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…

We have measured the mechanical properties of few-layer graphene and graphite flakes that are suspended over circular holes. The spatial profile of the flake's spring constant is measured with an atomic force microscope. The bending…

We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…

Electron-phonon coupling directly determines the stability of cooperative order in solids, including superconductivity, charge and spin density waves. Therefore, the ability to enhance or reduce electron-phonon coupling by optical driving…

We analyze the energy band structure of a two-dimensional electron gas in a periodic magnetic field of a longitudinal antiferromagnet by considering a simple exactly solvable model. Two types of states appear: with a finite and…

We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…

Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…

Undoped graphene is semi-metallic and thus not suitable for many electronic and optoelectronic applications requiring gapped semiconductor materials. However, a periodic array of holes (antidot lattice) renders graphene semiconducting with…

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…

First principle calculations of the phonons of graphene-BN heterostructures are presented and compared to those of the constituents. We show that AA and AB' stacking are not only energetically less favoured than AB but also dynamically…

We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…

We investigate the electronic structure and lattice stability of pristine and functionalized (with either hydrogen or oxygen) $\alpha$-graphyne systems. We identify lattice instabilities due to soft-phonon modes, and describe two mechanisms…

In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are…