First-principles examination of structural, electronic, magnetic, and optical properties of a free lead scintillating double perovskites A2NaTaX6 (A=Cs, Rb; X=Cl,Br,I)

• Published in: Optical and quantum electronics 2024-04, Vol.56 (6)
• Main Authors: Ouhenou, H., Zaghrane, A., Darkaoui, E., Agouri, M., Waqdim, A., Abbassi, A., Taj, S., Manaut, B., Idrissi, M. El, Driouich, M.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Computer Communication Networks; Electrical Engineering; Lasers; Optical Devices; Optics; Photonics; Physics; Physics and Astronomy
• ISSN: 1572-817X
• DOI: 10.1007/s11082-024-06804-x

This study employs a first-principles approach to comprehensively examine the structural, electronic, optical, and magnetic properties of the thermodynamically stable scintillating double perovskite halides A 2 N a T a X 6 ( A = C s , R b ; X = C l , B r , I ). The dynamic stability of these materials were explained based on deduced phonon properties. Our analysis reveals that these compounds exhibit intriguing electronic behavior with spin polarization, demonstrating half-metallicity. In spin-up, the band gap is found to be zero, while in spin-down, it falls within the range of 3 to 4 eV with the incorporation of DFT+U corrections. Notably, the optical properties assessment highlights the exceptional UV and high-energy absorption capabilities of A 2 N a T a I 6 , making it a promising candidate for scintillation applications in particle detection. This research sheds light on the unique and versatile properties of these materials, with implications for various technological and scientific applications.