相关论文: Electronic structure of stacking faults in hexagon…

We study local density of state (LDOS) oscillations arising from the scattering of electrons at atomic edge defects in topological insulator (TI) surfaces. To create edge scattering on the surface of a TI, we assume that half of its surface…

We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…

We propose that the electronic structure of twisted bilayer graphene (TBG) can be understood as Dirac fermions coupled with opposite pseudo magnetic fields generated by the moir\'e pattern. The two low-energy flat bands from each monolayer…

We report the band structures and excitonic properties of delafossites $CuMO_2$ (M = Al, Ga, In, Sc, Y, Cr) calculated using the state-of-the-art $\textit{GW}$-BSE approach. We find that all the delafossites are indirect band gap…

This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…

We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…

The full-potential linear augmented plane-wave calculations have been applied to investigate the systematic change of electronic structures in CaAlSi due to different stacking sequences of AlSi layers. The present ab-initio calculations…

The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…

The stacking faults (deviates from Bernal) will break the translational symmetry of multilayer graphenes and modify their electronic and optical behaviors to the extent depending on the interlayer coupling strength. This paper addresses the…

Electronic correlation effects are manifested in quantum materials when either the onsite Coulomb repulsion is large or the electron kinetic energy is small. The former is the dominant effect in the cuprate superconductors or heavy fermion…

This work investigates the electronic properties of twisted bilayer graphene (TBG) through computational calculations, with the aim of understanding the emergence of flat bands and conditions favorable for superconductivity close to the…

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…

The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…

We report electric field-controlled modulation of the Fermi surface topology and explore its effects on the superconducting state in alternating-angle twisted quadrilayer graphene (TQG). The unique combination of flat and dispersive bands…

We present a theoretical study on the band structures of the electron constrained to move along triply-periodic minimal surfaces. Three well known surfaces connected via Bonnet transformations, namely P-, D-, and G-surfaces, are considered.…

Effects of the band structure on the symmetry of superconducting (SC) states are studied. For a square lattice system with a nearest-neighbor attractive interaction, SC states with various symmetries are found by changing the band…

The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…

The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…

In this paper, we investigate the topological properties of ZrRuP and ScPd$_{3}$ using the first-principles calculations. We calculate the electronic structure, surface states, and Z$_{2}$ topological invariant. The band structure of ZrRuP…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…