相关论文: Many-Body Quantum Calculations for Graphyne for El…

We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…

Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…

The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…

We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…

Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…

The conduction electrons in graphene promise new opportunities to access the region of strong many-body electron-electron correlations. Extremely high quality, atomically flat two-dimensional electron sheets and quasi-one-dimensional…

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…

The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…

Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…

We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

Graphene is an ideal 2D material system bridging electronic and photonic devices. It also breaks the fundamental speed and size limits by electronics and photonics, respectively. Graphene offers multiple functions of signal transmission,…

Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…