87 citations · 555 across the 37 of their papers we have counts for
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Oxysulfide Perovskites: Reduction of the Electronic Band Gap of RbTaO3 by Sulfur Substitution to Enhance Prospective Solar Cell and Thermoelectric Performances
H. Akter, M. A. Ali, M. M. Hossain +2
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WI…
DFT aided prediction of phase stability, optoelectronic and thermoelectric properties of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double perovskites for energy harvesting technology
S. Mahmud, M. A. Ali, M. M. Hossain +1
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first tim…
Ab-initio insights into the physical properties of XIr3 (X = La, Th) superconductors: A comparative analysis
Md. Sajidul Islam, Razu Ahmed, M. M. Hossain +3
Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors uti…
Comprehensive first-principles insights into the physical properties of intermetallic ZrIr: a noncentrosymmetric superconductor
Razu Ahmed, Md. Sajidul Islam, M. M. Hossain +3
We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound ZrIr using the density functional the…
DFT insights into MAX phase borides Hf2AB [A = S, Se, Te] in comparison with MAX phase carbides Hf2AC [A = S, Se, Te]
J. Islam, M. D. Islam, M. A. Ali +6
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodyn…
A comprehensive ab-initio insights into the pressure dependent mechanical, phonon, bonding, electronic, optical, and thermal properties of CsV3Sb5 Kagome compound
M. I. Naher, M. A. Ali, M. M. Hossain +2
In this paper, we have presented a comprehensive study of the physical properties of Kagome superconductor CsV3Sb5 using the density functional theory (DFT). The structural, mechan…