81 citations · 137 across the 5 of their papers we have counts for
5 papers
Dynamical stability, Vibrational and optical properties of anti-perovskite A3BX (Ti3TlN, Ni3SnN and Co3AlC) phases: a first principles study
K. Das, M. A. Ali, M. M. Hossain +3
We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vick…
Mechanical behavior, bonding nature, and defect processes of Mo2ScAlC2: a new ordered MAX phase
M. A. Hadi, S. H. Naqib, S. -R. G. Christopoulos +2
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2…
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…
Ab initio Investigation of Vibrational, Thermodynamic, and Optical properties of Sc2AlC MAX compound
M. A. Ali, M. T. Nasir, M. R. Khatun +2
The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory…
Structural, elastic, and electronic properties of newly discovered Li2PtSi3 superconductor: Effect of transition metals
M. A. Alam, M. A. Hadi, M. T. Nasir +5
First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the…