The electronic structure and linear and nonlinear optical susceptibility dispersions of lithium borate Li3B5O8(OH)2 are comprehensively investigated

A highly enhanced photocatalytic hydrogen production system has been achieved, by substitution of Na by Li and moving from cubic to orthorhombic phase in XBeH3 system. Ab-initio calculations from first- to second-principles methods were performed to investigate the suitability of the perovsk...

The amalgamation of a wide optical band gap photocatalyst with visible-light-active CdO quantum dots (QDs) as sensitizers is one of the most efficient ways to improve photocatalytic performance under visible light irradiation

The ground state properties of β-Tb2(MoO4)3 are investigated using the density functional theory plus U-Hubbard Hamiltonian. To ascertain the influence of the spin-polarization on the ground state properties of orthorhombic β-Tb2(MoO4)3, we have performed spin-polarization calculations and the spin-polariz...

Gibbs script within the all-electron full potential linearized augmented plane wave (FP-LAPW) method has been used to calculate pressure-induced phase transition at zero temperature for selected phases.

The photocatalytic, transport, photophysical, and structural properties of Tl10Hg3Cl16 single crystals are investigated by means of density functional theory in order to investigate its suitability to be used as an active photocatalyst

In this communication, the electronic and optical properties of paratellurite TeO2 ( Alpha-TeO2) single crystal under pressure up to 9 GPa are investigated by means of the first principles calculations in the framework of the density functional theory

The photophysical properties of the noncentrosymmetric haloid borates K3B6O10X (X = Cl or Br) are calculated using density functional theory within the recently modified Becke–Johnson potential

The electronic structure, electronic charge density and optical properties of the diamond-like semiconductor Ag2ZnSiS4 compound with the monoclinic structure have been investigated using a full-relativistic version of the full-potential augmented plane-wave method based on the density functional theory, wi...

Microcellular polystyrene (PS) foams blown with supercritical CO2 in batch processes have usually porosities lower than desired for good heat insulators. Porosities can be increased by co-blowing agents. We studied effects of n-pentane (nC5) and cyclopentane (cC5) on foaming in a batch. ...

We report a theoretical investigation of electronic structures, optical and thermoelectric properties of two ternary-layered chalcogenides, MnBi4S7 and FeBi4S7 , by combining the first principles density functional calculations and semi-local Boltzmann transport theory. The calculated electronic band structure&...

Metal−metal charge transfer (MMCT) is expected to be the main mechanism that enables the harvesting of solar light by iron−titanium oxides for photocatalysis. We have studied FeTiO3 as a model compound for MMCT with 1s2pRIXS at the Fe K-edge. The high-energy resolution XANES enable...

First principles calculations are performed to investigate the structural, electronic, optical and transport properties of the ternary semiconducting compounds AE2ZnN2 (AE=Ca, Sr, Ba) in the tetragonal crystal phase by using a modern and highly accurate full potential linearized augmented plane w...

Ti-35Nb-2Zr-0.5O (wt.%) alloy was prepared via a powder metallurgy process (cold isostatic pressing of blended elemental powders and subsequent sintering) with the primary aim of using it as a material for bio-applications. Sintered specimens were swaged and subsequently the influence of ann...

Experiments with CO2-blown hanging polystyrene (PS) films were carried out. The porosity of foams decreased with decreasing film thickness, indicating thus effects of heat and/or mass transfer. Taking into account the Joule–Thomson effect, mathematical model based on a simplified heat balanc...

Despite the extensive attention that water transport in Nafion membranes has been subject to, several phenomenal still remain unexplained. It is for instance not clear why desorption rate is much faster than absorption. The purpose of this paper is to suggest an answer to that...

Ag2FeSiS4, Li2FeSnS4, and Li2FeGeS4 have been studied by first-principles calculations within density functional theory (DFT) added to the Coulomb energy (U Hubbard term) to treat the strong correlation of Fe 3d electrons. All three materials have shown that their conduction band minimum...

Nonstoichiometric oxides form a new chapter in tailored materials. Founding and construction of thermodynamic functions related to solid (geologic) materials is traced showing interactions between Czech Professor F. Wald and Russians R.S. Kurnakov and D.S. Korzhinskiy in the early definition of&#...

In this work, we have theoretically investigated the band structure of antiperovskite chromium-based carbides and nitrides Cr3PX (X = C and N) using the first-principles calculation based on the FP-APW+LO method. The principal structural properties i.e., lattice constants (a,b,c) and internal...

The angle-resolved photoemission spectra of the superconductor (Ba1−xKx)Fe2As2 have been investigated accounting coherently for spin-orbit coupling, disorder and electron correlation effects in the valence bands combined with final state, matrix element and surface effects. Our results explain the previous...