ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Investigation of the structural, electronic, magnetic, mechanical, and optical properties of calcium-based CaJO₃ (J = Mn, Ru) perovskites: A first-principle computations

Muhammad Shoaib Khan, Mohammad Sohail, Nasir Rahman, Rajwali khan, Haitham E. Ali, Johar Jamil, Barno Sayfutdinovna Abdullaeva, Khamael M. Abualnaja, Ghaida Alosaimi, Yasmin Khairy, and Hamed Algarni

Department of Physics, University of Lakki Marwat, Lakki Marwat, Pakistan

E-mail: msohail@ulm.edu.pk

Received: 27 February 2024  Accepted: 14 August 2024

Abstract:

Perovskite materials’ exceptional physical properties and adjustable crystal forms have sparked the curiosity of many researchers in solid-state chemistry and materials science. In order to fully understand the complex properties of the well-known CaJO₃ (J = Mn, Ru) perovskite compounds, this study employs an advanced theoretical first-principle method. The research reveals fascinating insights into structural, electrical, magnetic, optical, and elastic properties. The stability and distortion of perovskites’ crystal structures are measured by the Goldschmidt’s tolerance factor (τ), which is 0.98 for CaMnO₃ and 0.94 for CaRuO₃. This clearly indicates that CaJO₃ (J = Mn, Ru) are stable perovskites. We specifically identify the metallic character of CaRuO₃ and the half-metallic behavior of CaMnO₃, both exhibiting distinct electronic band structures with applications in optoelectronics and spintronics. An integer value of magnetic moments of selected compounds results in ferromagnetic behavior. Our elastic analysis of these compounds also reveals ductile and anisotropic elastic characteristics, which provide insight into their mechanical stability and adaptability. These compounds indicate ionic bonding, which makes them more appealing for use in particular applications. To summarize, CaJO₃ (J = Mn, Ru) perovskites are materials that show great promise and have wide applications in modern electronic and memory systems. They are also an interesting focus area in the constantly changing field of materials research.

Keywords: Electronics properties; Structural stability; Half-metallic behavior; Magnetic properties; Optical properties; Spintronics

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03675-0

Chemical Papers 79 (1) 95–105 (2025)