81 citations · 235 across the 7 of their papers we have counts for
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DFT exploration of novel direct band gap semiconducting halide double perovskites, A2AgIrCl6 (A = Cs, Rb, K), for solar cells application
M. A. Rayhan, M. M. Hossain, M. M. Uddin +2
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could…
Structural, elastic, thermal and lattice dynamic properties of new 321 MAX phases
M. A. Hadi, M. A. Rayhan, S. H. Naqib +2
A new series of MAX family designated as 321 phases are recently reported with Nb3As2C, V3As2C, Nb3P2C and Ta3P2C. Most of the physical properties of these new MAX phase compounds…
Elastic, electronic, optical and thermoelectric properties of K2Cu2GeS4: a new chalcogenide material
M. A. Ali, M. A. Hossain, M. A. Rayhan +5
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found t…
First-principles study of superconducting ScRhP and ScIrP pnictides
M. T. Nasir, M. A. Hadi, M. A. Rayhan +7
For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of…
First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2
M. A. Hadi, M. T. Nasir, M. Roknuzzaman +3
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase…
New MAX Phase Compound Mo2TiAlC2: First-principles Study
M. S. Ali, M. A. Rayhan, M. A. Ali +2
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradi…
First-principles study of Vickers hardness and thermodynamic properties of Ti3SnC2 polymorphs
M. A. Rayhan, M. A. Ali, S. H. Naqib +1
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. T…