Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF(3) (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Using the full-potential linearized augmented plane wave (FP-LAPW) method, dependent on density functional theory, the simple cubic ternary fluoroperovskites XZnF(3) (X = Al, Cs, Ga, In) compound properties, including structural, elastic, electronic, and optical, are calculated. To include the effect of exchange and correlation potentials, the generalized gradient approximation is applied for the optimization operation. This is identified, when we are changing the metallic cation specified as “X” when shifting to Al from Cs, the value of the bulk modulus is found to increase, showing the rigidity of a material. Depending upon the value of the bulk modulus, we can say that the compound AlZnF(3) is harder and cannot be compressed as easily as compared to the other three compounds, which are having a lower value of the bulk modulus from AlZnF(3). It is also found that the understudy compounds are mechanically well balanced and anisotropic. The determined value of the Poisson ratio, Cauchy pressure, and Pugh ratio shows our compounds have a ductile nature. From the computation of the band structure, it is found that the compound CsZnF(3) is having an indirect band of 3.434 eV from (M-Γ), while the compounds AlZnF(3), GaZnF(3), and InZnF(3) are found to have indirect band gaps of 2.425 eV, 3.665 eV, and 2.875 eV from (M-X), respectively. The optical properties are investigated for radiation up to 40 eV. The main optical spectra peaks are described as per the measured electronic structure. The above findings provide comprehensive insight into understanding the physical properties of Zn-based fluoroperovskites.