相关论文: Nearly Free Electron States in MXenes

Angle-resolved two-photon photoemission and high-resolution electron energy loss spectroscopy are employed to derive the electronic structure of a sub-nanometer tomically precise quasi-one-dimensional graphene nanoribbon (GNR) on Au(111).…

We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…

Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…

Among the quasi one-dimensional transition metal tetrachalcogenides (MSe$_4$)$_n$I (M=Nb,Ta), the $n=3$ compounds are the only ones not displaying charge density waves. Instead, they show structural transitions with puzzling transport…

The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…

The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…

The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…

The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…

Two-dimensional electron systems (2DESs) confined to the surface of narrowband semiconductors have attracted great interest since they can easily integrate with superconductivity (or ferromagnetism) enabling new possibilities in hybrid…

The transmission of the electron across the single normal metal-graphene (NG) and normal-metal-graphene-normal-metal (NGN) junctions has been investigated. For the single NG junction, the profile of the maximum transmission which has been…

We report the electronic structures and transport properties of a chiral crystal NbGe$_2$, which is a candidate for a coupled electron-phonon liquid. The electrical resistivity and thermoelectric power of NbGe$_2$ exhibit clear differences…

We report heavy electron behavior in unconventional superconductor YFe$_2$Ge$_2$ ($T_C \,{=}\, 1.2$ K). We directly observe very heavy bands ($m_\mathrm{eff}\sim 25 m_e$) within $\sim$10 meV of the Fermi level $E_{F}$ using angle-resolved…

We report the emergence of electronic edge states in time-periodically driven strained armchair terminated graphene nanoribbons. This is done by considering a short-pulse spatial-periodic strain field. Then, the tight-binding Hamiltonian of…

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…

Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the…

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…

We report the transport properties of mechanically exfoliated few-layer SnSe$_{2}$ flakes, whose mobility is found with four probe measurements to be ~ 85 cm$^{2}$V$^{-1}$s$^{-1}$ at 300 K, higher than those of the majority of few-layer…

A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…

The mobility edge (ME) that marks the energy separating extended and localized states is a central concept in understanding the metal-insulator transition induced by disordered or quasiperiodic potentials. MEs have been extensively studied…

We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…