相关论文: Essential electronic properties on stage-1 Li/Li+-…

Superconductivity in graphite intercalated compounds has been studied for more than 40 years and it is still not fully understood, despite the recent progress and the discovery of relatively high Tc superconductivity in CaC6 and YbC6.…

In this paper, we consider the spectral properties of the bilayer graphene with the local excitonic pairing interaction between the electrons and holes. We consider the generalized Hubbard model, which includes both intralayer and…

Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…

Employing density-functional calculations we study single and double graphene layers on Si- and C-terminated 1x1-6H-SiC surfaces. We show that, in contrast to earlier assumptions, the first carbon layer is covalently bonded to the…

First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…

We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory…

We perform density functional theory calculations for the determination of the structural and electronic properties of epitaxial graphene on 4H-SiC(000$\bar{1}$). Using commensurate supercells that minimize non-physical stresses we show…

Electrons in solids are characterized by the energy bands, which indicate that electrons are considered to be "elementary particles" with specific effective masses and g-factors reflecting features of each solid. There are cases where these…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

We investigate the electronic properties of a hybrid system that comprises single-bilayer graphene structures subjected to a perpendicular magnetic field. Specifically, our focus is on the behavior exhibited by the zigzag boundaries of the…

The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…

Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…

A zero-gap state (ZGS) has been found in a bulk system of two-dimensional organic conductor, $\alpha$-(BEDT-TTF)$_2$I$_3$ salt which consists of four sites of donor molecules in a unit cell. In the present paper, the characteristic of the…

The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…

We theoretically study the effect of electron-electron interactions in one-dimensional partially mixed helical states. These helical states can be realized at the edges of two-dimensional topological insulators with partially broken…

Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…

The propagation of Dirac fermions in graphene through a long-period periodic potential would result in a band folding together with the emergence of a series of cloned Dirac points (DPs). In highly aligned graphene/hexagonal boron nitride…

Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…