1. 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).
- Author
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Ouhenou, H., Zaghrane, A., Darkaoui, E., Agouri, M., Waqdim, A., Abbassi, A., Taj, S., Manaut, B., Idrissi, M. El, and Driouich, M.
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OPTICAL properties , *PEROVSKITE , *RUBIDIUM , *BAND gaps , *SPIN polarization , *DYNAMIC stability , *ALKALI metals - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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