Exploring the Structural, Elastic and Optoelectronic Properties of Stable Sr2XSbO6 (X = Dy, La) Double Perovskites: Ab Initio Calculations

• Published in: Journal of inorganic and organometallic polymers and materials 2024, Vol.34 (11), p.5102-5112
• Main Authors: Rahman, Nasir, Husain, Mudasser, Ullah, Wasi, Azzouz-Rached, Ahmed, Algethami, Norah, Al-Khamiseh, Bashar M., Abualnaja, Khamael M, Alosaimi, Ghaida, Albalawi, Hind, Bayhan, Zahra, Alsalhi, Sarah A.
• Format: Article
• Language: English
• Subjects: Chemical bonds; Chemistry; Chemistry and Materials Science; Crystallization; Density functional theory; Elastic anisotropy; Elastic deformation; Elastic properties; Electronic properties; Face centered cubic lattice; Free energy; Heat of formation; Inorganic Chemistry; Optical properties; Optoelectronics; Organic Chemistry; Perovskites; Plastic deformation; Polymer Sciences; Structural stability; Ultraviolet radiation; Unit cell
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-024-03194-1

This paper presents a theoretical investigation utilizing the full-potential linearized augmented planewave method (FP-LAPW) within density functional theory (DFT) framework, implemented in the Wien2k program. Analysis reveals that Sr 2 DySbO 6 (t = 0.991) and Sr 2 LaSbO 6 (t = 1.01) exhibit theoretical tolerance factors suggesting their crystallization in a face-centered cubic form (FCC) with space group (Fm3m; No. 225). Notably, Sr 2 DySbO 6 demonstrates a slightly higher stability (χ_ value of 2.1207) compared to Sr 2 LaSbO 6 (χ_ value of 1.9902). Both compounds also show negative formation energies, suggesting that they are feasible for experimental synthesis and structurally stable. Stability is further confirmed by structural optimization by atomic relaxation and total energy reduction against unit cell volume. Both compounds exhibit ductility, anisotropy, ionic bonding nature, elastic stability, resistance to plastic deformation, and central force crystal properties. Sr 2 DySbO 6 electronic characteristics reveals that it is metallic, whereas Sr 2 LaSbO 6 is insulating. Energy-wise, optical properties are assessed between 0 and 15 eV. Both the compounds have demonstrated noteworthy UV responses are making use of the unique characteristics and high energy of UV light for a range of creative uses. Overall, these findings advocate for experimental exploration of these compounds, hinting at potential applications.