Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (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

doi:10.3390/ma15072669

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF₃ (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Materials (Basel). 2022 Apr 5;15(7):2669. doi: 10.3390/ma15072669.

Authors

Affiliations

¹ Department of Physics, Kohat University of Science & Technology, Kohat 26000, Pakistan.
² Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Pakistan.
³ Department of Chemistry, College of Science, King Khalid University, Abha 62529, Saudi Arabia.
⁴ Department of Physics, Albion College, Albion, MI 49224, USA.
⁵ Department of Chemical Engineering, College of Engineering, King Khalid University, Abha 62529, Saudi Arabia.
⁶ Department of Chemistry, College of Science and Arts, King Khalid University, Saratabida 61914, Saudi Arabia.
⁷ Department of Applied Entomology and Zoology, Faculty of Agriculture (EL-Shatby), Alexandria University, Alexandria 21545, Egypt.
⁸ Plant Production Department, College of Food and Agriculture Sciences, King Saud University, Riyadh 11451, Saudi Arabia.
⁹ Floriculture, Ornamental Horticulture, and Garden Design Department, Faculty of Agriculture (El-Shatby), Alexandria University, Alexandria 21545, Egypt.
¹⁰ Department of Geography, Environmental Management, and Energy Studies, University of Johannesburg, APK Campus, Johannesburg 2006, South Africa.

Abstract

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.

Keywords: Wien2K; electronic; optical and elastic properties; structural.

Grants and funding

R.G.P.1/105/42/Ismat Hassan Ali