ArticleJournal of molecular modeling2025
Hydrogen storage, optoelectronic, and structural properties of novel osmium hydrides.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
6 authors.
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Abstract
contextIn present study, the density functional theory (DFT) is employed to analyze the structural, electronic, optical, and hydrogen storage characteristics of double perovskite-type hydrides A
methodIn the current investigation, the FP-LAPW method is used which is executed in WEIN2k simulation code. The generalized gradient approximation and mBJ with Hubbard U are used to address the exchange and correlation potentials. The Kramar-Kroning relation is used for optical properties assessment. The analytical technique is used to find out the gravimetric hydrogen storage capacity for these compounds while all the plotting was performed using Xmgrace and Origen software.
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Registered trials
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