Related papers: Gas adsorption effects on electronic and magnetic …
We have measured the Hall effect on recently synthesized single crystals of quasi-one-dimensional organic conductor TTF-TCNQ, a well known charge transfer complex that has two kinds of conductive stacks: the donor (TTF) and the acceptor…
Starting from the photon self-energy tensor in a magnetized medium, the 3D complete antisymmetric form of the conductivity tensor is found in the static limit of a fermion system $C$ non-invariant under fermion-antifermion exchange. The…
ALMA data toward QSO J1851+0035 ($l$=$33.498^{\circ}$, $b$=$+0.194^{\circ}$) were used to study absorption lines by Galactic molecular gas. We detected 17 species (CO, $^{13}$CO, C$^{18}$O, HCO$^+$, H$^{13}$CO$^+$, HCO, H$_2$CO, C$_2$H,…
We theoretically study the nonlinear optical response of ABC trilayer graphene with inversion symmetry broken by the application of a displacement field perpendicular to the trilayer. We show that rhombohedral trilayer graphene exhibits a…
We studied theoretically the effect of a low concentration of adsorbed polar molecules on the optical conductivity of graphene, within the Kubo linear response approximation. Our analysis is based on a continuum model approximation that…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
The zero band gap (Eg) graphene becomes narrow Eg semiconductor when graphene is patterned with periodic array of hexagonal shaped antidots, the resultant is the hexagonal Graphene Antidot Lattice (hGAL). Based on the number of atomic…
Epitaxial graphene films were formed on the Si-face of semi-insulating 4H-SiC substrates by a high temperature sublimation process. A high-k gate stack on epitaxial graphene is realized by inserting a fully oxidized nanometer thin aluminum…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
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…
The effect of oxygen adsorption on the local structure and electronic properties of monolayer graphene grown on SiC(0001) has been studied by means of Low Energy Electron Microscopy (LEEM), microprobe Low Energy Electron Diffraction…
To investigate chemical reactivity of Cu atomic-scale structures, we performed simulations based on the generalized gradient approximation in the density functional theory. An atomic layer of Cu forming a triangular lattice (TL) was found…
The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX$_3$ (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen…
We investigate the electronic properties of a graphene and $\alpha$-ruthenium trichloride (hereafter RuCl$_3$) heterostructure, using a combination of experimental and theoretical techniques. RuCl$_3$ is a Mott insulator and a Kitaev…
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
We study the dynamic effects in the double graphene-layer (GL) structures with the resonant-tunneling (RT) and the negative differential inter-GL conductivity. Using the developed model, which accounts for the excitation of self-consistent…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…