A spin-polarized DFT analysis of the physical attributes of vacancy ordered Rb2TcCl6 double perovskite for optoelectronic and spintronics

• Published in: Journal of magnetism and magnetic materials Vol. 601; p. 172180
• Main Authors: Ali, Ijaz, Munir, Junaid, Ain, Quratul, Ghaithan, Hamid M., Aldwayyan, Abdullah S., Ahmed Ali Ahmed, Abdullah, Qaid, Saif M.H.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-07-2024
• Subjects: Density functional theory; Optical properties; Spin-polarized calculations; Spintronic application; Vacancy ordered double perovskites; Spin-polarized calculations; Density functional theory; Vacancy ordered double perovskites; Optical properties; Spintronic application
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2024.172180

•The structural, elastic, electronic, magnetic, and optical properties of vacancy-ordered Rb2TcCl6 have been thoroughly examined through the use of first-principles calculations.•The stability of Rb2TcCl6 is demonstrated by the formation energy, optimization curves and phonon curves.•The spin-plarized electronic band structure and density of states (DOS) predict the semiconductor nature in both spin states.•The obtained magnetic moments for Rb2TcCl6 reveal the potential of for spintronics.•An optical band gap with maximum absorption reveals that this compound is also useful for the application in optoelectronics.
Due to their versatile properties, vacancy-ordered double perovskites offer a wide range of potential uses due to their versatile properties. We have thoroughly examined the physical characteristics of vacancy-ordered Rb2TcCl6 in its cubic phase by employing the spin-polarized computations. The ground state energy and optimum structural parameters are obtained in order to assess the structural stability, which is further validated using the tolerance factor and formation energy values. The ductile character of Rb2TcCl6 is revealed by a comprehensive evaluation of mechanical properties. Vickers hardness factor suggests that Rb2TcCl6 can withstand against pressure-induced disturbance more strongly. A direct bandgap for spin-up is measured up to 2.33 eV, while for spin-dn it is 2.02 eV. According to the magnetic moments of 2.69 μB, Rb2TcCl6 is an attractive material for spintronic devices. A number of optical parameters are determined. For optoelectronic applications, Rb2TcCl6 is an excellent choice due to its strong polarization in the visible and ultraviolet regions, as shown by its optical characteristics.