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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]

Owing to their proper characteristic, simple halide perovskites became engaged over time for thermoelectric applications. In this work, several physical properties of simple halide perovskite materials AInBr 3 (A = K, Rb) are predicted based on density functional theory (DFT) within the Wien2k code. The tolerance factor and negative formation energy demonstrate the stability and formation of these compounds, and the Born criteria shows their mechanical stability and inherent ductility. Notably, the modified Becke-Johnson potential (mBJ) was used to calculate the optoelectronic characteristics. The AInBr 3 (A = K, Rb) perovskites present semiconducting aspects. Analyses of their optical characteristics, including refractive index, reflectivity, were performed. AInBr 3 (A = K, Rb) transport properties were studied. The highest figure of merit was attained by AInBr 3 (A = K, Rb) which had a high Seebeck coefficient and high electrical conductivity. Finally, all studied properties of simple halide perovskites give a new way for efficient applications in thermoelectric. • The structural, electrical, optical, and thermoelectric properties of cubic perovskite AInBr 3 (A = Rb, K) are demonstrated. • The compounds are suitable for optoelectronic applications since their maximal absorption occurs in the visible spectrum. • The high-power factor and figure of merit of AInBr 3 (A = Rb, K) indicate that the examined compounds are appropriate for thermoelectric applications. [ABSTRACT FROM AUTHOR]