Related papers: Electronic structure, linear, nonlinear optical su…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
Influence of composition and external hydrostatic pressure on the structural, electronic, and optical properties of the CuGa1-xAlxS2 (x=0, 0.25, 0.5, 0.75, 1.0) chalcopyrite semiconductor was analyzed by means of the first-principles…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
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…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by…
We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material…
Lithium thioindate (LiInS$_{2}$) is a new nonlinear chalcogenide biaxial material transparent from 0.4 to 12 $\mu$m, that has been successfully grown in large sizes and good optical quality. We report on new physical properties that are…
Electronic structure and chemical bonding in TiX2 (X=S, Se, Te), TMxTiSe2 (TM=Cr, Mn, Cu) and CrxTi1-xSe2 were studied by x-ray resonance photoemission and absorption spectroscopy. These methods are detected to be strong sensitive to…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
Large bandgap insulators are considered promising for applications such as photocatalysts, dielectric resonators and interference filters. Based on synchrotron X-ray diffraction, diffuse reflectance measurement and density functional…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
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 report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D…
The bandstructure was calculated by the full-potential linearized augmented plane wave method. The result reveals two important insights to the novel second harmonic generation (SHG) of alpha-phase lithium iodate ($\alpha-LiIO_{3}$)…
A resonant inelastic x-ray scattering study of the electronic structure of the semiconductor cuprous oxide, $\rm Cu_2O$, is reported. When the incident x-ray energy is tuned to the Cu K-absorption edge, large enhancements of the spectral…
We study the detailed temperature and composition dependence of the resistivity, $\rho(T)$, and thermopower, $S(T)$, for a series of layered bismuth chalcogenides Bi$_2$Te$_{3-x}$Se$_x$, and report the stoichiometry dependence of the…