A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study.

In this paper, we have tried to elucidate the variation of structural, electronic, and thermodynamic properties of glasslike Na2GeO3 under compressive isotropic pressure within a framework of density functional theory (DFT). The result shows stable structural (orthorhombic → tetragonal) and electronic (indirect → direct) phase transitions at P ∼ 20 GPa. The electronic band gap transition plays a key role in the enhancement of optical properties. The results of the thermodynamic properties have shown that Na2GeO3 follows Debye's low-temperature specific heat law and the classical thermodynamic of the Dulong-Petit law at high temperature. The pressure sensitivity of the electronic properties led us to compute the piezoelectric tensor (both in relaxed and clamped ions). We have observed significant electric responses in the form of a piezoelectric coefficient under applied pressure. This property suggested that Na2GeO3 could be a potential material for energy harvest in future energy-efficient devices. As expected, Na2GeO3 becomes harder and harder under compressive pressure up to the phase transition pressure (∼20 GPa) which can be read from Pugh's ratio (kH) > 1.75, however, at pressures above 20 GPa kH < 1.75, which may be due to the formation of fractures at high pressure.

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules.

Adsorption of carbon monoxide (CO) and hydrogen fluoride (HF) gas molecules on a ZnS monolayer with weak van der Waals interactions is studied using the DFT + U method. From our calculation, the ZnS monolayer shows chemisorption with CO (E ads = -0.96 eV) and HF (E ads = -0.86 eV) gas molecules. Bader charge analysis shows that charge transfer is independent of the binding environment. A higher energy barrier for CO when migrating from one optimal site to another suggests that clustering may be avoided by the introduction of multiple CO molecules upon ZnS, while the diffusion energy barrier (DEB) for HF suggests that binding may occur more easily for HF gas upon the ZnS ML. Adsorption of the considered diatomic molecule also results in a significant variation in effective mass and therefore can be used to enhance the carrier mobility of the ZnS ML. Additionally, the calculation of recovery time shows that desirable sensing and desorption performance for CO and HF gas molecules can be achieved at room temperature (300 K).

Effects of radiofrequency electromagnetic radiation emitted from a mobile phone base station on the redox homeostasis in different organs of Swiss albino mice.

This study was designed to investigate the possible effects of exposure to mobile phone base station (MPBS) emits 1800-MHz RF-EMR on some oxidative stress parameters in the brain, heart, kidney and liver of Swiss albino mice under exposures below thermal levels. Mice were randomly assigned to three experimental groups which were exposed to RF-EMR for 6 hr/day, 12 hr/day and 24 hr/day for 45 consecutive days, respectively, and a control group. The glutathione (GSH) levels and activities of glutathione-s-transferase (GST) and superoxide dismutase (SOD) were significantly reduced in mice brain after exposure to RF-EMR for 12 hr and 24 hr per day. Exposure of mice to RF-EMR for 12 hr and 24 hr per day also led to a significant increase in malondialdehyde (an index of lipid peroxidation) levels in mice brain. On the contrary, exposures used in this study did not induce any significant change in various oxidative stress-related parameters in the heart, kidney and liver of mice. Our findings showed no significant variations in the activities of aspartate amino-transferase (AST), alanine amino-transferase (ALT), and on the level of creatinine (CRE) in the exposed mice. This study also revealed a decrease in RBC count with an increase in WBC count in mice subjected to 12 hr/day and 24 hr/day exposures. Exposure to RF-EMR from MPBS may cause adverse effects in mice brain by inducing oxidative stress arising from the generation of reactive oxygen species (ROS) as indicated by enhanced lipid peroxidation, and reduced levels and activities of antioxidants.