The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO: DFT and Monte Carlo simulations.

Context: Nowadays, Perovskite materials with diverse compositions and structures have garnered significant attention for their potential applications across various industrial and technological fields. Here, we investigated the structural, electronic, optical, thermodynamic, thermoelectric, and magnetic properties of perovskite PrFeO using density functional theory and Monte Carlo simulations. The optimization results demonstrate that the ferromagnetic phase is more stable than the antiferromagnetic phase.

Investigation into the physical characteristics of the compounds XBiSe (X = Li, Na or K).

Context: As new materials, the ternary chalcogenides have recently brought scientists' attention. These materials are a novel class of semiconducting chemical compounds. They allow the increase of the photo-conversion efficiency, the performance, and the cheap energy cost.

Edge wetting of an Ising three-dimensional system.

The effect of edge on wetting and layering transitions of a three-dimensional spin-1/2 Ising model is investigated, in the presence of longitudinal and surface magnetic fields, using mean field theory and Monte Carlo simulations. For T=0, the ground state phase diagram shows that there exist only three allowed transitions, namely, surface and bulk transition, surface transition, and bulk transition. However, there exist a surface intralayering temperature T(s)(L), above which the surface and the intralayering surface transitions occur.