Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF<sub>3</sub> (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study
Anwar Habib,
Mudasser Husain,
Muhammad Sajjad,
Nasir Rahman,
Rajwali Khan,
Mohammad Sohail,
Ismat Hassan Ali,
Shahid Iqbal,
Mohammed Ilyas Khan,
Sara A. M. Ebraheem,
Ahmed M. El-Sabrout,
Hosam O. Elansary
Affiliations
Anwar Habib
Department of Physics, Kohat University of Science & Technology, Kohat 26000, Pakistan
Mudasser Husain
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Pakistan
Muhammad Sajjad
Department of Physics, Kohat University of Science & Technology, Kohat 26000, Pakistan
Nasir Rahman
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Pakistan
Rajwali Khan
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Pakistan
Mohammad Sohail
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Pakistan
Ismat Hassan Ali
Department of Chemistry, College of Science, King Khalid University, Abha 62529, Saudi Arabia
Shahid Iqbal
Department of Physics, Albion College, Albion, MI 49224, USA
Mohammed Ilyas Khan
Department of Chemical Engineering, College of Engineering, King Khalid University, Abha 62529, Saudi Arabia
Sara A. M. Ebraheem
Department of Chemistry, College of Science and Arts, King Khalid University, Saratabida 61914, Saudi Arabia
Ahmed M. El-Sabrout
Department of Applied Entomology and Zoology, Faculty of Agriculture (EL-Shatby), Alexandria University, Alexandria 21545, Egypt
Hosam O. Elansary
Plant Production Department, College of Food and Agriculture Sciences, King Saud University, Riyadh 11451, Saudi Arabia
Using the full-potential linearized augmented plane wave (FP-LAPW) method, dependent on density functional theory, the simple cubic ternary fluoroperovskites XZnF3 (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 AlZnF3 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 AlZnF3. 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 CsZnF3 is having an indirect band of 3.434 eV from (M-Γ), while the compounds AlZnF3, GaZnF3, and InZnF3 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.
