Insight into the structural, optoelectronic, and elastic properties of AuXF3 (X = Ca, Sr) fluoroperovskites: DFT study

This research paper presents a thorough investigation of the structural, elastic, electronic, and optical properties of AuXF 3 ( X = Ca, Sr) compounds using density functional theory (DFT). The study utilizes the WEIN2K software, enabling the determination of various material characteristics. The analysis reveals that both AuCaF 3 and AuSrF 3 exhibit stable and cubic structures, as evidenced by Birch Murnaghan curve optimization, with computed lattice constants of 4.4270 Å and 4.7191 Å, respectively. The evaluation of elastic properties, including elastic constants, Young's moduli, anisotropy factors, Poisson's ratios, bulk moduli, and Pugh's ratios, indicate that both compounds possess ductile behavior, show anisotropy, and display mechanical stability. Furthermore, band structure calculations demonstrate wide indirect energy band gaps of 3.11 eV (M-Γ) for AuCaF 3 and 3.35 eV (M-Γ) for AuSrF 3 , suggesting their semiconducting nature. An in-depth analysis of the partial and total density of states provides insights into the contributions of different elemental states to the band structure. The investigation of optical characteristics within the energy range of 0 eV to 15 eV encompasses refractive indices, absorption coefficients, and reflectivity. The compounds exhibit notable optical properties at higher energies, indicating potential applications such as energy storage and high-energy applications. Overall, this research offers a comprehensive computational analysis of AuXF 3 ( X = Ca, Sr) compounds, shedding light on their structural, elastic, electronic, and optical properties, and presenting opportunities for energy storage and high-energy applications.