Structural, electronic, mechanical, hydrogen storage and optical properties of A2MgCaH6 (A=K and Rb) double hydride perovskites

In this work, we performed density functional theory (DFT) calculations to investigate various properties of the double hydrides A2MgCaH6 (A = K and Rb). The structural properties show a stable cubic structure with lattice parameters of 8.472 and 8.642 Å for K2MgCaH6 and Rb2MgCaH6, respectively. The...

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Autors principals:	A. Azdad, A. Lemziouka, B. Riyani, A. Boutahar, H. Lemziouka, Z. Ech-charqy, A. Elkhou, M. Balli
Format:	Artigo
Idioma:	Inglês
Publicat:	Elsevier 2026-06-01
Col·lecció:	Chemical Physics Impact
Matèries:	Double perovskites Hydrogen storage Electronic properties Thermodynamic stability Elastic constants Dynamical stability
Accés en línia:	http://www.sciencedirect.com/science/article/pii/S266702242600085X
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