Author

Md. Shahariar Kabir

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Sep 2026

Computational Investigation of Perovskite Hydrides XLiH 3 (X = Fe, Co, Ni) for Solid-State Hydrogen Storage

In this study, three novel perovskite compounds XLiH 3 (X = Fe, Co, Ni) have been investigated for H 2 storage applications. DFT is incorporated to predict the structural, electronic, thermal, mechanical, and optical properties for hydrogen storage applications. The compounds were optimized at every stage of the...

Wasif Abu Dujana, Md Saiduzzaman, Md. Shahariar Kabir et al. · Modern physics letters B · 0 citations

Aug 2026

First‐Principles Investigation of Stable Rare‐Earth Perovskite TmLiH3 and YbLiH3 Hydrides for Solid‐State Hydrogen Storage

First‐principles density functional theory (DFT) computations were conducted to examine the structural, electrical, optical, mechanical, and hydrogen storage properties of the rare‐earth‐based perovskite hydrides XLiH3 (X = Tm, Yb). The cubic structures were optimized in space group Pm3¯m$Pm\bar{3}m$ with approximately...

S. Shahrear, Md Saiduzzaman, Md. Al Momin et al. · Advanced Theory and Simulati... · 0 citations