Related papers: Electronic structure evolution in dilute carbide G…

The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…

Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…

Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…

We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…

Using spectroscopic ellipsometry measurements on GaP$_{1-x}$Bi$_{x}$/GaP epitaxial layers up to $x = 3.7$% we observe a giant bowing of the direct band gap ($E_{g}^{\Gamma}$) and valence band spin-orbit splitting energy…

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 calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

Electronic charge order is a symmetry breaking state in high-$T_\mathrm{c}$ cuprate superconductors. In scanning tunneling microscopy, the detected charge-order-induced modulation is an electronic response of the charge order. For an…

X-ray absorption spectroscopy and optical reflectance measurements have been carried out to elucidate the evolution of the electronic structure in (Mg$_{1-x}$Al$_{x}$)B$_{2}$ for $\emph{x}$ = 0.0,0.1, 0.2, 0.3, and 0.4. The important role…

Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…

The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…

Locally noncentrosymmetric structures in crystals are attracting much attention owing to emergent phenomena associated with the sublattice degree of freedom. The newly discovered heavy fermion superconductor CeRh$_2$As$_2$ is considered to…

Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…

The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…

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…

Using angle-resolved photoemission spectroscopy we have studied the low-energy electronic structure and the Fermi surface topology of Fe$_{1+y}$Te$_{1-x}$Se$_x$ superconductors. Similar to the known iron pnictides we observe hole pockets at…

The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…

We use angle-resolved photoemission to study the three dimensional (3D) electronic structure of Co pnictides ACo2As2 with A=Ba, Sr, Ca or a mixture of Sr and Ca. These compounds are isostructural to Fe based superconductors, but have one…