This work presents a detailed study of aluminium-doped zinc oxide thin films sputtered at 100 °C, with a focus on the correlation between structural and electrical properties. The structural properties are identified by SEM microscopy and X-ray diffraction, while the electrical properties ...

Optical and magnetic features of the A2V2O2 (A = Fe and Co) compounds are explored. Density functional theory (DFT) within a framework of FPLAPW (full-potential linearized augmented plane wave) method, as well as generalized gradient approximation plus the Hubbard parameter (GGA+U) and ...

In this article, a new measurement system and a new approach in calculation for infrared (IR) radiation investigation in quasi-simultaneous transmission laser welding of plastics are presented. The measurement system is based on a MW/SWIR (medium-wave/short-wave infrared) camera and optical&...

Formation of silicon nanostructures embedded in silicon nitride layers can be of great interest for micro and optoelectronic devices such as non-volatile memories and solar cells. In this work, we synthesized amorphous multilayered a-Si:H/a-SiNx:H superlattice structures with different thickness ...

Using density functional theory (DFT) calculations, we have explored the effect of Ag and Cs atoms on the electronic transport properties of ASbO3 (A = K, Ag and Cs). We employed first principle calculations for investigation of electronic, optical and thermoelectric properties of ...

Recently Cu3SbSe4 have attracted enhanced an interest due to abundant potential for extensive thermoelectric applications. To get a complete prediction of its thermoelectric performance and charge transport details it is important to have fundamental data concerning band structure. In the present...

The tetragonal phase of CuMnAs progressively appears as one of the key materials for antiferromagnetic spintronics due to efficient current-induced spin-torques whose existence can be directly inferred from crystal symmetry. Theoretical understanding of spintronic phenomena in this material, however, ...

Layered materials, like transition metal dichalcogenides, exhibit broad spectra with outstanding properties with huge application potential, whereas another group of related materials, layered transition metal trichalcogenides, remains unexplored. Here, we show the broad application potential of this interestin...

The superconducting phase in iron-based high-Tc superconductors (FeSC), as in other unconventional superconductors such as the cuprates, neighbors a magnetically ordered one in the phase diagram. This proximity hints at the importance of electron correlation effects in these materials, and Hund’s...

The combination of momentum microscopy (high resolution imaging of the Fourier plane) with an imaging spin filter has recently set a benchmark in k-resolution and spin-detection efficiency. Here we show that the degree of parallelization can be further increased by time-of-flight energy ...

A doped europium polymorph based on phosphor with a structure of SrSi2O2N2 was investigated using the density functional theory as implemented in the full potential linear augmented plane wave method. The exchange correlation was described within the generalized gradient approximation added ...

Using the full-potential linearized augmented-plane wave method, the electronic structure and thermoelectric properties of Ag2Sb2O6 and Cd2Sb2O7compounds have been explored. The modified Becke–Johnson potential was applied to treat the exchange–correlation energy term. The electronic band structures reveal that...

Electronic, optical and thermo-electric properties of two quaternary chalcogenides SnGa2GeX6 (X = S, Se) have been studied by using density functional theory. Modified Becke-Johnson exchange potential (mBJGGA) was used to calculate the band gaps of these compounds. Both compounds show pseudo ...

Behavior of various, even hypothetical, materials can be predicted via ab-initio electronic structure calculations providing all the necessary information: the total energy of the sys- tem and its derivatives. In case of non-periodic structures, the existing well-established methods for electronic...

Ternary chalcohalides have been widely utilized for different device applications. The thermoelectric properties of SbSI, SbSeI and SbSBr have been investigated by theoretical simulations, and the findings have been performed using BoltzTraP code, based on semi-classical Boltzmann transport theory. In...

In this study, we report the structural, electronic and optical behavior of Zn3X2 (X= N, P, As) compounds by using highly accurate all electrons full potential linearized augmented plane wave method within the density functional theory. The lattice parameters of cubic Zn3N2 (space ...

We report the results of the full-potential linearized augmented plane wave (FP-LAPW) calculations on the structural, elastic, optoelectronic and magnetic properties of CdHo2S4 spinel. Both the generalized gradient approximation (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to&#x...

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...