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
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
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
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