First-principles investigation of structural, electronic, optical, and mechanical properties of Na-based fluoro-perovskites NaXF3: (X = Ni, Co, Be, Ba)

Several structural, electrical, optical and mechanical properties for the cubic sodium-based fluoro-perovskite NaXF3 (X = Ni, Co, Be, Ba) were investigated employing density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA). According to the computations like an electronic group formation, electrical charge density includes electronic states, NaNiF3 and NaBeF3 give the indirect energy bandgap while NaCoF3 shows metallic behavior, and however, NaBaF3 gives the direct bandgap. NaNiF3 and NaBaF3 are semiconductors, NaCoF3 is a conductor while NaBeF3 has insulating behavior. Optical constants like refractive index, absorption coefficient, reflectivity and loss function were determined by employing both real and imagined portions in dielectric work. An imaginary component from its dielectric function was used to determine various transitions between bands. These compounds NaXF3 have a mixture of ionic and covalent bonding characteristics. The greater bulk modulus from elastic characteristics and B/G ratio, suggest that such compounds were highly strong but ductile. In the future, such findings will present theoretical guidance for experimental studies and industrial applications of NaXF3 (X = Ni, Co, Be, Ba) compounds.