Related papers: Electronic and Band Structure Calculation of Wurtz…

Electronic band structures underlie the physical properties of crystalline materials, their geometrical exploration renovates the conventional cognition and brings about novel applications. Inspired by geometry phases, we introduce a…

Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…

The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…

The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…

We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…

The band gaps and spectral shifts of CdS, CdSe, CdTe, AlP, GaP, GaAs, and InP semiconductor clusters are calculated from band structure calculations using accurate local and non-local empirical pseudopotentials. The effect of spin-orbit…

The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…

We use, for the first time, ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of $r_\mathrm{s}=4$. The coupled-cluster approximations we employ go significantly beyond the…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

Raman measurements are performed on defect-free wurzite GaP nanowires. Resonance Raman measurements are carried out over the excitation energy range between 2.19 and 2.71 eV. Resonances at 2.38 eV and 2.67 eV of the E1(LO) mode and at 2.67…

We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…

The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…

The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…

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…

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…

We report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High resolution transmission electron…