相关论文: Electronic Band Structures of Pristine and Chemica…

We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the remarkable anisotropic mechanical behavior of these…

The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…

We report the structural and electronic properties of chalcopyrite semiconductors CuInSe2, CuIn2 Se4 and Cu0.5Li0.5InSe2. Our calculation is based on Density functional Theory within tight binding linear muffin-tin orbital (TB-LMTO) method.…

The small difference between the rhombohedral phosphorus lattice ($A$-7 phase) and the simple cubic phase as well as between phosphorene and the cubic structure is used in order to construct their quasiparticle band dispersion. We exploit…

The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…

Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $\Gamma$ point, and it has a value of…

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.…

Electronic structure and optical band gap of CoFe2O4 thin films grown on (001) oriented LaAlO3 have been investigated. Surprisingly, these films show additional Raman modes at room temperature as compared to a bulk spinel structure. The…

How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…

We report the graded electronic band gap along the axis of individual heterostructured WZ-ZB InAs/InSb0.12As0.88 nanowires. Resonance Raman imaging has been exploited to map the axial variation in the second excitation gap energy (E1) at…

The recently introduced approach, combining the parameter-free Armiento-K\"{u}mmel generalized gradient approximation exchange functional with the nonseparable gradient approximation Minnesota correlation functional, was used to calculate…

We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…

In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…

We study the electronic states of narrow graphene ribbons (``nanoribbons'') with zigzag and armchair edges. The finite width of these systems breaks the spectrum into an infinite set of bands, which we demonstrate can be quantitatively…

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…

In this work, we have examined how the multi-vacancy defects induced in the horizontal direction change the energetics and the electronic structure of semiconducting Single-Walled Carbon Nanotubes (SWCNTs). The electronic structure of…

We investigate the generation and engineering of photonic band gaps in waveguide quantum electrodynamics systems containing periodically arranged atom-polymers. We first consider the configuration of a dimer array coupled to a waveguide.…

Recently, disordered photonic media and random textured surfaces have attracted increasing attention as strong light diffusers with broadband and wide-angle properties. We report the first experimental realization of an isotropic complete…

We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…

Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning tunneling microscopy, it is found that the adsorption…