In this report, the electronic structure, mechanical stability, optoelectronic, thermoelectric and
photocatalytic response of inorganic halide perovskites Rb 2 BCl 6 (B= Pb, Ti) have been …

This paper highlights the use and applications of the energy loss function (ELF) for materials
analysis by using electron energy loss spectroscopy (EELS). The basic Drude–Lindhart …

Full-potential linearized augmented-plane wave method and Boltzmann transport theory are
used to study the electrical, thermoelectric and optoelectronic response of the Cu 2 WSe 4 …

The measured band gap of the high-k insulator α-Al 2 O 3 is direct (8.80 eV) but previous
theoretical estimates were not conclusive regarding its direct/indirect character. Thus, we …

In this study, the authors compared different Al 2 O 3 films grown by atomic layer deposition
(ALD) with the same aluminum precursor but on different substrates. The authors employed …

This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic
properties of the BiMnVO5 compound using the full-potential linearized augmented plane …

LEDs (Light emitting diodes) are considered as the most promising green lighting sources in
21st Century for the advantages in high brightness, long lifetime (more than 50,000 hours) …

The reaction mechanism of CO+ NO on Pd/γ-Al 2 O 3 (110) has been studied using periodic
density functional theory (DFT) calculations in detail. Three pathways to form CO 2, N 2 O …

Alumina (Al2O3) is one of the most important ceramic materials, having exceptional
properties. It has many industrial and technological applications because of its hardness …

The optoelectronic properties of pyrazinamide (PZA) in a monoclinic crystal structure were
investigated by the full potential linear augmented plane wave (FP-LAPW) method. The …