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20132025
most citedFirst-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPdBO (B = Ti, V) perovskite

177 citations

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22 papers · 1 filter

cond-mat.mtrl-sci2022★ 15 cited

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…

cond-mat.mtrl-sci2021★ 2 cited

Impact of particle size on the magnetic properties of highly crystalline Yb3+ substituted Ni-Zn nanoferrites

N. Jahan, M. M. Uddin, M. N. I. Khan +4

Yb-substituted Ni-Zn ferrites have been synthesized using sol-gel auto combustion method. The structural characterization of the compositions has been performed by X-ray diffractio…

cond-mat.mtrl-sci2021★ 46 cited

Enhanced thermo-mechanical properties of 212 MAX phase borides Zr2AB2 (A = In, Tl): an ab-initio understanding

M. A. Ali, M. M. Hossain, M. M. Uddin +2

The discovery of MAX phase borides has added a new dimension for research in the materials science community. In this paper, a first-principles study of the newly known MAX phase b…

cond-mat.mtrl-sci2021★ 1 cited

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications

M. A. Ali, Muhammad Waqas Qureshi

A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied pr…

cond-mat.mtrl-sci2021★ 87 cited

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): a comprehensive study via DFT approach

M. M. Hossain, M. A. Ali, M. M. Uddin +2

In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/duct…

cond-mat.mtrl-sci2021★ 1 cited

Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): a DFT insight

M. S. Hossain, M. A. Ali, M. M. Hossain +1

We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties hav…

cond-mat.mtrl-sci2020

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…

cond-mat.mtrl-sci2020★ 9 cited

Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

M. A. Ali, M. M. Hossain, M. M. Uddin +3

In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechani…

cond-mat.mtrl-sci2020★ 1 cited

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…

cond-mat.mtrl-sci2018★ 32 cited

Yttrium-substituted Mg-Zn ferrites: correlation of physical properties with Yttrium content

M. A. Ali, M. N. I. Khan, F. -U. -Z. Chowdhury +7

Yttrium (Y) substituted Mg Zn ferrites with the compositions of Mg0.5Zn0.5YxFe2 xO4 have been synthesized by conventional standard ceramic technique. The effect of Y3+ substitution…

cond-mat.mtrl-sci2018★ 81 cited

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…

cond-mat.mtrl-sci2018

First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

F. Sultana, M. M. Uddin, M. A. Ali +3

We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and elec…

cond-mat.mtrl-sci2017★ 86 cited

Predicted MAX phase Sc2InC: Dynamical stability, vibrational and optical properties

A. Chowdhury, M. A. Ali, M. M. Hossain +3

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge den…

cond-mat.mtrl-sci2017★ 72 cited

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…

cond-mat.mtrl-sci2017★ 19 cited

Magnetic properties of Sn-substituted Ni-Zn ferrite:synthesized from nano-sized powders of NiO, ZnO, Fe2O3 and SnO2

M. A. Ali, M. M. Uddin, M. N. I. Khan +3

A series of Ni0.6-x/2Zn0.4-x/2SnxFe2O4 (x = 0.0, 0.05, 0.1, 0.15, 0.2 and 0.3) (NZSFO) ferrite composites have been synthesized from nano powders using standard solid state reactio…

cond-mat.mtrl-sci2016★ 41 cited

Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: a first-principles calculations

M. A. Ali, M. R. Khatun, N. Jahan +1

The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GG…

cond-mat.mtrl-sci2016★ 77 cited

Newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX phases: A first-principles study

M. A. Ali, M. M. Hossain, N. Jahan +2

The structural, elastic, and electronic properties of newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX nanolaminates have been studied using first-p…

cond-mat.mtrl-sci2016★ 55 cited

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…

cond-mat.mtrl-sci2016★ 20 cited

First Principles Study of SnO Under High Pressure

Md. Ashraf Ali, A. K. M. Azharul Islam, Nusrat Jahan +1

This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the st…

cond-mat.mtrl-sci2015★ 63 cited

Structural Properties, Impedance Spectroscopy and Dielectric Spin Relaxation of Ni-Zn Ferrite Synthesized by Double Sintering Technique

M. A. Ali, M. N. I. Khan, F. -U. -Z. Chowdhury +2

Structural properties, impedance, dielectric and electric modulus spectra have been used to investigate the sintering temperature (Ts) effect on the single phase cubic spinel Ni0.6…

cond-mat.mtrl-sci2015★ 5 cited

Effect of Sintering Temperature on Structural and Magnetic Properties of Ni0.6Zn0.4Fe2O4 Ferrite: Synthesized from Nanocrystalline Powders

M. A. Ali, M. N. I. Khan, F. -U. -Z. Chowdhury +5

The effect of sintering temperatures (Ts) on the structural and magnetic properties of Ni0.6Zn0.4Fe2O4 (NZFO) ferrites synthesized by conventional double sintering method has been…

cond-mat.mtrl-sci2015★ 36 cited

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…