A DFT study to evaluate the modulation in the band gap, elastic, and optical performances of RbCdF3 under the influence of stress

Abstract

The effects of stress on the structural, mechanical, and optical properties of cubic rubidium cadmium fluoride (RbCdF₃) have been examined using computational methods based on density functional theory (DFT). Different levels of stress (0, 30, 60, and 86 GPa) were applied to analyze how these conditions influence the material's characteristics. Significant reductions in lattice parameters were observed, with the values decreasing from 4.5340 Å to 3.8516 Å, and the volume decreased by approximately 39%. An increase in the band gap of about 12% was noted, rising from 3.128 eV to 3.533 eV. Notable changes in optical properties, including reflectivity and absorption, were also recorded under stress, highlighting the material's potential for use in optoelectronic applications. The mechanical analysis revealed that RbCdF₃ exhibits both brittle and ductile behavior, suggesting a complex response to applied stress. The Pugh ratio indicated a degree of ductility, while the Cauchy pressure suggested a tendency toward ductile behavior. These findings imply that RbCdF₃ maintains structural stability under varying stress levels, providing valuable insights into how stress affects its properties. This understanding could inform future applications in electronic and optoelectronic devices, particularly in environments where stress may be a significant factor.