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Ya-Dong Wei

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Open access Sep 2026

Multifunctionality in Lead-Free Rb2XTaBr6 (X = Na, Li) Double Perovskites: A First-Principles Study of Structural, Elastic, Optoelectronic, and Thermoelectric Properties

First-principles FP-LAPW calculations were used to investigate the structural, mechanical, electronic, optical, and thermoelectric properties of the double halide perovskites Rb2NaTaBr6 and Rb2LiTaBr6. Structural optimization confirmed their stable cubic phase. Elastic analysis shows they are mechanically stable, ducti...

F. Tahir, Arzoo Hassan, Xiao-Qing Tian et al. · 0 citations

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