相关论文: From Half-metal to Semiconductor: Electron-correla…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
We investigate from first principles the electronic and optical properties of edge-modulated armchair graphene nanoribbons, including both quasi-particle corrections and excitonic effects. Exploiting the oscillating behavior of the ribbon…
A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is…
On the basis of many-body {\it ab-initio} calculations, using single-shot G$_0$W$_0$ method and Bethe-Salpeter equation, we study phosphorene nanoribbons (PNRs) in the two typical zigzag and armchair directions. The electronic structure,…
We investigate chiral graphene nanoribbons using projective quantum Monte Carlo simulations within the local Hubbard model description and study the effects of electron-electron interactions on the electronic and magnetic properties at the…
Quantum error correction will be an essential ingredient in realizing fault-tolerant quantum computing. However, most correction schemes rely on the assumption that errors are sufficiently uncorrelated in space and time. In superconducting…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
We study locally gated silicene nanoribbons as spin active devices. We find that the gated segments of nanoribbons with zigzag edge can be used to perform a spin inversion for the electron spins injected with an in-plane orientation. The…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…
A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as an initial…
Here we analyze the electron transport properties of a device formed of two crossed graphene nanoribbons with zigzag edges (ZGNRs) in a spin state with total magnetization different from zero. While the ground state of ZGNRs has been shown…
We present a quantitative theory of optical absorption polarized transverse to the tube axes in semiconducting single-walled carbon nanotubes. Transverse optical absorption in semiconducting single-walled carbon nanotubes is to an exciton…
Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…
Electronic structures of the zigzag bilayer graphite nanoribbons(Z-BGNR) with various ribbon width $N$ are studied within the tight binding approximation. Neglecting the inter-layer hopping amplitude $\gamma_4$, which is an order of…
We theoretically reveal the unusual features of the Josephson effect in a strained zigzag graphene nanoribbon with a small length relative to the superconducting coherence length and an arbitrary width. We find a step-wise variation of the…
Band gap control by an external field is useful in various optical, infrared and THz applications. However, widely tunable band gaps are still not practical due to variety of reasons. Using the orthogonal tight-binding method for…
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high-performance molecular-electronics based devices. However, multiple band gap values commonly observed in the same width…
We investigate the interplay between the edge and bulk states, induced by the Rashba spin-orbit coupling, in a zigzag silicene nanoribbon in the presence of an external electric field. The interplay can be divided into two kinds, one is the…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
Based on ab-initio calculations we discuss Kondo effect due to Co adatom on graphene zigzag nanoribbon. Co atom located at hollow site behaves as spin S = 1/2 impurity with dxz and dyz orbitals contributing to magnetic moment. Dynamical…