Related papers: Electronic structure of interfaces between hexagon…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…

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…

We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…

We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…

LaAgSb$_{2}$ is a Dirac semimetal showing charge density wave (CDW) order. Previous ARPES results suggest the existence of the Dirac-cone-like structure in the vicinity of the Fermi level along the $\Gamma$-M direction [X. Shi et al., Phys.…

The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…

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…

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…

We have conducted a comprehensive angle-resolved photoemission study on the normal state electronic structure of the Fe-based superconductor Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. We have identified four dispersive bands which cross the Fermi…

We use high resolution angle-resolved photoemission spectroscopy to study the band structure and Fermi surface topology of the BaFe$_2$As$_2$ iron pnictides. We observe two electron bands and two hole bands near the X-point, $(\pi,\pi)$ of…

Electronic spectra of typical single FeSe layer superconductors obtained from ARPES data reveal several puzzles: what is the origin of shallow and the so called "replica" bands near M-point and why the hole-like Fermi surfaces near…

Flat bands near M points in the Brillouin zone are key features of honeycomb symmetry in artificial graphene (AG) where electrons may condense into novel correlated phases. Here we report the observation of van Hove singularity doublet of…

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…

We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…

Few layer graphene (FLG) has been recently intensively investigated for its variable electronic properties defined by a local atomic arrangement. While the most natural layers arrangement in FLG is ABA (Bernal) stacking, a metastable ABC…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of 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…

Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…

The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…