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Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
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…
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…
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…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
A number of interesting properties of graphene and graphite are postulated to derive from the peculiar bandstructure of graphene. This bandstructure consists of conical electron and hole pockets that meet at a single point in momentum (k)…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
After the discovery of graphene and its many fascinating properties, there has been a growing interest for the study of "artificial graphenes". These are totally different and novel systems which bear exciting similarities with graphene.…
An analysis of the electron localization properties in doped graphene is performed by doing a numerical multifractal analysis. By obtaining the singularity spectrum of a tight-binding model, it is found that the electron wave functions…
At low energy, electrons in doped graphene sheets behave like massless Dirac fermions with a Fermi velocity which does not depend on carrier density. Here we show that modulating a two-dimensional electron gas with a long-wavelength…
The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…
This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly"…