Related papers: Concentration-Diversified Magnetic and Electronic …
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…
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…
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…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…
The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction 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…
Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We study optical properties of two dimensional silicene using density functional theory based calculations. Our results on optical response property calculations show that they strongly depend on direction of polarization of light, hence…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
The generalized tight-binding model has been developed to thoroughly explore the essential electronic and optical properties of AB-bt bilayer silicene. They are greatly diversified by the buckled structure, stacking configuration,…
The plasmonic character of monolayer silicene is investigated by time-dependent density functional theory in the random phase approximation. The energy-loss function of the system is analyzed, with particular reference to its induced…
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…
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…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
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,…
The magneto-optical longitudinal, transverse Hall and circularly-polarized response of silicene and other materials described by a Kane-Mele Hamiltonian are calculated. Particular attention is paid to the effects of an external electric…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…