The absorption spectrum and TDOS of lanthanide doped MoS ₂ for the E -field parallel and perpendicular to the xy -plane.

The impact of a varying rotating magnetic field in stimulating adsorption of fluoride ions onto a polypyrrole magnetic nanocomposite synthesized via in situ a polymerization process was evaluated. Under the effect of a rotating magnetic field, improved removal of adsorbate (10 mg L⁻¹) from aqueous solution using the polypyrrole magnetic nanocomposite was observed, with a maximum removal of 78.2% observed at a magnetic field intensity of 0.019 T. Particle aggregation resulting from the force owing to the gradient on the particles as the magnetic field was increased resulted in improved fluoride removal. This aggregation of particles leads to an improved chain collision and expanse of particle interaction with the fluoride solution. The process of adsorption of fluoride by the PPy/Fe₃O₄ nanocomposite followed both the Freudlich isotherm and the Temkin isotherm. Interestingly, under the effect of the rotating magnetic field, the adsorption process was best described by the Freundlich isotherm.

We investigate the structural, electronic and optical properties of transition metal doped triclinic monolayered rhenium disulfide and diselenide (ReS ₂ and ReSe ₂ ) by means of quantum mechanical calculations.

We use first-principles density functional theory based calculations to determine the stability and properties of silicene, a graphene-like structure made from silicon, and explore the possibilities of modifying its structure and properties through incorporation of transition metal ions (M: Ti, Nb, Ta, Cr, Mo and W) in its lattice, forming MSi(2). While pure silicene is stable in a distorted honeycomb lattice structure obtained by opposite out-of-plane displacements of the two Si sub-lattices, its electronic structure still exhibits linear dispersion with the Dirac conical feature similar to graphene. We show that incorporation of transition metal ions in its lattice results in a rich set of properties with a clear dependence on the structural changes, and that CrSi(2) forms a two-dimensional magnet exhibiting a strong piezomagnetic coupling.

In situ X-ray crystallography powder diffraction studies on beta silicon carbide (3C-SiC) in the temperature range 25–800 °C at the maximum peak (111) are reported. At 25 °C, it was found that the lattice parameter is 4.596 Å, and coefficient thermal expansion (CTE) is 2.4 ×${10}^{-6}$/°C. The coefficient of thermal expansion along a-direction was established to follow a second order polynomial relationship with temperature $({\alpha }_{11}=-1.423\times {10}^{-12}{T}^2+4.973\times {10}^{-9}T+2.269\times {10}^{-6}$). CASTEP codes were utilized to calculate the phonon frequency of 3C-SiC at various pressures using density function theory. Using the Gruneisen formalism, the computational coefficient of thermal expansion was found to be 2.2 ×${10}^{-6}$/°C. The novelty of this work lies in the adoption of two-step thermal expansion determination for 3C-SiC using both experimental and computational techniques.