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First-Principles Investigation of Structural, Mechanical, Electronic and Optical Properties of Ba<sub>2</sub>MReO<sub>6</sub> (M = Li, Na, K, and Rb) Double Perovskites.

Int J Mol Sci · 2026 · PMC13411804 · PMID 42511530

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a clear trendno p-value reported
Examining the variation in the band gap with the ionic radius of the M-site cation reveals a clear trend: as the ionic radius increases along the series Li < Na < K < Rb, the band gap systematically decreases.

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