Author

Samah Saidi

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Sep 2026

Design Strategies for Complex Hydrides AMg 3 H 9 (A = Tc, Ru, Rh) for Hydrogen Storage: A DFT Investigation

In this study, their structural, electronic, mechanical, and hydrogen storage properties were systematically examined using density functional theory (DFT). The hydrides were structurally optimized with a lattice parameter of 4.569 Å, 4.596 Å and 4.627 Å for TcMg 3 H 9 , RuMg 3 H 9 and RhMg 3 H 9 respecti...

Junaidul Islam, Md Saiduzzaman, R. Haggam et al. · Modern physics letters B · 0 citations

Aug 2026

Tuning A-Site Cations in Cubic ACaH 3 (A = Be, Mg, Sr, Ba) Perovskite Hydrides: A First-Principles Study of Structural, Electronic, Mechanical and Hydrogen Storage Properties

First-principles density functional theory calculations were performed using CASTEP to investigate the physical and hydrogen storage properties of cubic ACaH 3 (A = Be, Mg, Sr, and Ba) hydrides and to determine how A-site cation identity influences their behavior. The optimized lattice constants of BeCaH 3 , MgCa...

Sahed Mahmud, Md Saiduzzaman, M. N. Khan 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

Aug 2026

First-Principles Investigation of Structural, Electronic, and Hydrogen Storage Properties of Al-Based Perovskite Hydrides XAlH 3 (X = Ga, In, Tl)

The global movement toward sustainable energy has created growing interest in green hydrogen as a key technology for future energy systems. However, the safe and efficient storage of hydrogen remains a significant challenge. In this study, first-principles calculations were used to examine the phase stability, optoel...

Abdullah Al Mahmud, Jahirul Islam, S. Aldaghfag et al. · Modern physics letters B · 0 citations