51 citations · 70 across the 19 of their papers we have counts for
20 papers
Physical properties of transition metal hydride superconductors Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) by first-principles calculations
Md Ashraful Alam, Md Abdul Hadi Shah, F. Parvin +1
In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and op…
Ab-initio Study of Structural, Magnetic, Optoelectronic and Thermo-Physical Properties of HoPdBi Half-Heusler Semimetal
Tanvir Khan, F. Parvin, S. H. Naqib
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studi…
Ab-initio insights into the mechanical, phonon, bonding, electronic, optical and thermal properties of hexagonal W2N3 for potential applications
Istiak Ahmed, F. Parvin, R. S. Islam +1
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms.…
Pressure dependent physical properties of a potential high-TC superconductor ScYH6: insights from first-principles study
Md. Ashraful Alam, F. Parvin, S. H. Naqib
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using t…
First-principles pressure dependent investigation of the physical properties of KB2H8: a prospective high-TC superconductor
Md. Ashraful Alam, F. Parvin, S. H. Naqib
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of…
Ab-initio insights into the structural, elastic, bonding, and thermophysical properties of UHx (x = 1, 2, 3, 5, 6, 7, 8) under pressure: possible relevance to high-Tc superconductivity
Md. Ashraful Alam, F. Parvin, S. H. Naqib
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storag…
Structural, elastic, electronic, bonding, thermo-mechanical and optical properties of predicted NbAlB MAB phase in comparison to MoAlB: DFT based ab-initio insights
Mst. Bina Aktar, F. Parvin, A. K. M. Azharul Islam +1
In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the first time. From t…
Ab-initio insights into the pressure dependent physical properties and possible high-Tc superconductivity in monoclinic and orthorhombic MgVH6
Md. Ashraful Alam, F. Parvin, S. H. Naqib
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and…
Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor: insights from DFT study
F. Parvin, S. H. Naqib
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds beca…
Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
F. Parvin, M. A. Hossain, M. I. Ahmed +2
We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based ca…
Structural, Elastic, Electronic, Thermodynamic, and Optical Properties of Layered BaPd2As2 Pnictide Superconductor: a First Principles Investigation
F. Parvin, S. H. Naqib
BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhi…
Structural, elastic, electronic, and bonding properties of intermetallic Nb3Pt and Nb3Os compounds: a DFT study
M. I. Naher, F. Parvin, A. K. M. A. Islam +1
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first princ…
Elastic, thermodynamic, electronic and optical properties of recently discovered transition metal boride NbRuB superconductors: an ab-initio investigation
F. Parvin, S. H. Naqib
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigate…
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…
New Superconductor (Na0.25K0.45) Ba3Bi4O12: A First-principles Study
Ali M. S., Aftabuzzaman M., Roknuzzaman M. +5
A new superconductor (Na0.25K0.45)Ba3Bi4O12, having an A-site-ordered double perovskite structure, with a maximum Tc ~ 27 K has very recently been discovered through hydrothermal s…
Synthesized inverse-perovskites Sc3InX (X = B, C, N): A theoretical investigation
M. A. Hossain, M. S. Ali, F. Parvin +1
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C,…
Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1-xSixC2 (0 LE x LE 1): First-principles study
M. S. Ali, A. K. M. A. Islam, M. M. Hossain +1
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated sys…
Elastic, thermodynamic, electronic and optical properties of U2Ti
M. Z. Hasan, M. M. Hossain, M. S. Islam +2
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density fun…
Phase stability and physical properties of hypothetical V4SiC3
F. Parvin, M. M. Hossain, A. K. M. A. Islam
We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. Thi…
Superconductivity in Diamond-like BC3 Phase: A First-principles Investigation
M. M. Ali, A. K. M. A. Islam, F. Parvin +1
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized…