177 citations · 306 across the 17 of their papers we have counts for
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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…
High pressure mediated physical properties of Hf2AB (A = Pb, Bi) via DFT calculations
M. S. Hossain, N. Jahan, M. M. Hossain +2
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure…
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…
Newly synthesized 3D boron-rich chalcogenides B12X (X = S, Se): Theoretical characterization of physical properties for optoelectronic and mechanical applications
M. M. Hossain, M. A. Ali, M. M. Uddin +2
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical…
DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)
M. A. Ali, M. M. Hossain, M. M. Uddin +3
212 MAX phase borides are new additions to the MAX phase family with enhanced thermo-mechanical properties. In this article, first-principles calculations have been carried out to…
NaInX2 (X = S, Se) layered materials for energy harvesting applications: First-principles insights into optoelectronic and thermoelectric properties
M. M. Hossain, M. A. Hossain, S. A. Moon +5
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3…
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…
Influence of Yb3+on the structural, electrical and optical properties of sol-gel synthesized Ni-Zn nanoferrites
N. Jahan, M. N. I. Khan, F. -U. -Z. Chowdhury +6
Polycrystalline Yb substituted NiZn nanoferrites with the compositions of Ni0.5Zn0.5YbxFe2-xO4 (x= 0.00, 0.04, 0.08, 0.12, 0.16 and 0.20) have been synthesized using sol gel auto c…
Mechanical behavior, enhanced dc resistivity, energy band gap and high temperature magnetic properties of Y-substituted Mg-Zn ferrites
M. A. Ali, M. N. I. Khan, M. M. Hossain +6
We report the synthesis of Y-substituted Mg-Zn ferrites using conventional standard ceramic technique. XRD patterns confirm the single phase cubic spinel structure up to x = 0.03 a…
A comparative theoretical study on physical properties of synthesized AVO3 (A = Ba, Sr, Ca, Pb) perovskites
Khandaker Monower Hossain, Mirza H. K. Rubel, M. M. Rahaman +5
In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic const…
An ab-initio study on physical properties of Pd2+ incorporated double perovskites CaPd3B4O12 (B = Ti, V)
Mirza H. K. Rubel, Khandaker Monower Hossain, Anjuman Ara Khatun +8
Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural p…
Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): a DFT calculation
P. Barua, M. M. Hossain, M. A. Ali +3
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the f…