8 citations · 16 across the 6 of their papers we have counts for
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DFT mediated X2AuYZ6 (X= Cs, Rb; Z= Cl, Br, I) double Perovskites for photovoltaic and wasted heat management device applications
S. Mahmud, M. A. Ali, M. M. Hossain +1
This paper presents the phase stability, opto-electronic and thermo-electric behavior of X2AuYZ6 (X = Cs, Rb; Z = Cl/Br/I) double perovskite halides by using the DFT method. The co…
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…
The rise of 212 MAX phase borides, TiPB, ZrPbB, and NbAB [A = P, S]: DFT insights into the physical properties for thermo-mechanical applications
M. A. Ali, M. M. Hossain, M. M. Uddin +2
An interesting class of ternary metallic borides, known as the 212 MAX phase borides, is the recent advancement of the MAX phase family. In this article, results from ab-initio cal…
A Theoretical Study Of Elastic, Electronic, Optical and Thermodynamic Properties Of AlB2 AND TaB2
N. Jahan, M. A. Ali
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with gene…