相关论文: Charge-Generated Changes in Graphite Structures

Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…

Graphene has an unusual low-energy band structure with four chiral bands and half-quantized and quantized Hall effects that have recently attracted theoretical and experimental attention. We study the Fermi energy and disorder dependence of…

The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…

The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…

In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C$_{17}$Ge and C$_{16}$Ge. In the…

In this work, we perform ab initio calculations, based on the density functional theory, of the effects on the graphene bilayer when we intercalate carbon atoms between the layers. We use the unit cell of the bilayer to construct larger…

We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

We provide a thorough study of a carbon divacancy, a fundamental but almost unexplored point defect in graphene. Low temperature scanning tunneling microscopy (STM) imaging of irradiated graphene on different substrates enabled us to…

Interaction of single-walled carbon nanotubes with electron donor and acceptor molecules causes significant changes in the electronic and Raman spectra, the relative proportion of the metallic species increasing on electron donation through…

Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…

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,…

We address the nature and possible observable consequences of singular one-electron states that appear when strong defects are introduced in the metallic family of graphene, namely, metallic carbon nanotubes and nanotori. In its simplest…

Strongly coupling materials to cavity fields can affect their electronic properties altering the phases of matter. We study the monolayer graphene whose electrons are coupled to both left and right circularly polarized photons, and…

This paper deals with the physics of monolayer graphite, with a particular focus on the electronics and structural properties. In contrast to the previous electronic band structure of doped single-walled carbon nanotube calculation, where…

Graphene is the first example of truly two-dimensional crystals - it's just one layer of carbon atoms. It turns out to be a gapless semiconductor with unique electronic properties resulting from the fact that charge carriers in graphene…

Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…

The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

Charge order--ubiquitous among correlated materials--is customarily described purely as an instability of the electronic structure. However, the resulting theoretical predictions often do not match high-resolution experimental data. A…