Advanced Computational Insights Into Cs₂ NaScX ₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

We investigate the comprehensive analysis's structural, electronic, optical, and elastic properties of Cs₂NaScX₆ (X = Cl, Br) double perovskites using density functional theory (DFT) implemented by the WIEN2k code. The results show that both compounds are in cubic phases. The calculated toleran...

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Veröffentlicht in:	Journal of computational chemistry 2025-01, Vol.46 (1)
Hauptverfasser:	Khan, Junaid, Khan, Matiullah, Sharma, Tanvi, Boukhris, Imed, Al‐Buriahi, M. S.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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