Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe(M = Ga, In) chalcopyrite compounds.

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe and AuInTe.

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites CsXBeBr (X = Ge, Sn): a first-principles DFT study.

Context: In this study, the structural, elastic, electronic, and optical properties of CsGeBeBr and CsSnBeBr halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for CsGeBeBr and 2.

Structural, elastic, electronic, and optical properties of lead-free halide double perovskites CsBꞌBꞌꞌBr (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.

Context: In our study, we theoretically investigated the structural, elastic, electronic, and optical characteristics of halide double perovskites (DPs) CsB'B''Br (B'B'': BeMg, CdBe, CdGe, GeMg, GeZn, MgZn). Structural stabilities were assessed based on the enthalpy of formation, tolerance factor, and elastic constants. Ductile and brittle behavior was examined using Poisson and Pugh's ratios.

In situ Fourier transform infrared-attenuated total reflection spectroscopy and modeling investigation of protein adsorption: Case of expanded bovine serum albumin on titanium dioxide anatase.

The purpose of this experimental and modeling research is to study the pH effect and to determine the surface coverage plus the adsorption constant (Ka) of bovine serum albumin (BSA) protein adsorbed on TiO2 anatase surface, respectively. In situ Fourier transform infrared-attenuated total reflection spectroscopy in a flow-through cell was used to study the BSA adsorption on porous TiO2 anatase films. The experiments were performed in water solution, under different pH values, at a concentration of 10-6 mol/l.