A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

Post time 2024-4-25 03:13:19

journal：Journal of Physics and Chemistry of Solids

Authors：Zia ur Rehman; Muhammad Awais Rehman; Bushra Rehman; Mahnoor Amjad; Muhammad Awais; Iqra Iqbal; Anam Rafique

Published date：2024-3-

DOI：10.1016/j.jpcs.2023.111801

PDF link：https://www.sciencedirect.com/sc ... 022369723005917/pdf

Article link：http://dx.doi.org/10.1016/j.jpcs.2023.111801

Article Source：Elsevier BV。

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[Elsevier] A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

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[Elsevier] A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)