Search Results - "Naqib, S.H."

Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor: Insights from DFT study by Parvin, F., Naqib, S.H.

“…•Elastic, thermo-physical and optical properties of van der Waals (vdW) type NaSn2P2 are studied for the first time.•NaSn2P2 is a soft, ductile, highly…”
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Possible applications of Mo2C in the orthorhombic and hexagonal phases explored via ab-initio investigations of elastic, bonding, optoelectronic and thermophysical properties by Naher, M.I., Naqib, S.H.

“…•A large number of hitherto unexplored physical properties of Mo2C are studied for the first time.•Both orthorhombic and hexagonal Mo2C are hard, ductile, and…”
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A comprehensive study of the thermophysical and optoelectronic properties of Nb2P5 via ab-initio technique by Naher, M.I., Naqib, S.H.

“…•A large number of physical properties of Nb2P5 are studied for first time.•Nb2P5 is a moderately hard, highly machinable, elastically anisotropic layered…”
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Recently synthesized (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties by Ali, M.A., Hossain, M.M., Hossain, M.A., Nasir, M.T., Uddin, M.M., Hasan, M.Z., Islam, A.K.M.A., Naqib, S.H.

“…The effects of M atomic species mixing on the structural, elastic, electronic, and thermodynamic properties of newly synthesized MAX phase (Zr1-xTix)2AlC…”
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Elastic and thermodynamic properties of new (Zr3−xTix)AlC2 MAX-phase solid solutions by Hadi, M.A., Roknuzzaman, M., Chroneos, A., Naqib, S.H., Islam, A.K.M.A., Vovk, R.V., Ostrikov, K.

“…Thermal expansion coefficient of (Zr3−xTix)AlC2 as a function of temperature (a) and pressure (b). Debye temperature of (Zr3−xTix)AlC2 as a function of…”
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A comprehensive DFT based insights into the physical properties of tetragonal superconducting Mo5PB2 by Naher, M.I., Afzal, M.A., Naqib, S.H.

“…•A large number of physical properties of Mo5PB2 were studied for first time.•Mo5PB2 is a hard, highly machinable, ductile, elastically anisotropic…”
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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 by Ali, M.A., Hossain, M.M., Uddin, M.M., Hossain, M.A., Islam, A.K.M.A., Naqib, S.H.

“…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…”
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First-principles insights into the mechanical, optoelectronic, thermophysical, and lattice dynamical properties of binary topological semimetal BaGa2 by Naher, M.I., Naqib, S.H.

“…•BaGa2 is soft, highly machinable, borderline brittle, elastically and dynamically stable.•BaGa2 is semimetallic with quasi-2D Dirac cone at the Fermi…”
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Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles by Rahman Rano, B., Syed, Ishtiaque M., Naqib, S.H.

“…•Elastic, bonding, and optical properties of WeTe2 are investigated in details for the first time.•WeTe2 show semimetallic feature with pseudogap at Fermi…”
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Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2: A new ordered MAX phase by Hadi, M.A., Naqib, S.H., Christopoulos, S.-R.G., Chroneos, A., Islam, A.K.M.A.

“…In the present study, we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new…”
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First-principles prediction of pressure dependent mechanical, electronic, optical, and superconducting state properties of NaC6: A potential high-Tc superconductor by Sadat Khan, Nazmun, Rahman Rano, B., Syed, Ishtiaque M., Islam, R.S., Naqib, S.H.

“…•Carbon-rich NaC6 is predicted to exhibit high-Tc superconductivity at relatively low pressure.•NaC6 is found to be mechanically stable for pressures of 40 GPa…”
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First-principles pressure dependent investigation of the physical properties of KB2H8: A prospective high-TC superconductor by Alam, Ashraful, Parvin, F., Naqib, S.H.

“…•Pressure dependent structural, thermal, optoelectronic, and superconducting state features of KB2H8 are explored.•The stability conditions are explored…”
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A comparative study of the structural, elastic, thermophysical, and optoelectronic properties of CaZn2X2 (X = N, P, As) semiconductors via ab-initio approach by Sajidul Islam, Md, Ahmed, Razu, Mahamudujjaman, Md, Islam, R.S., Naqib, S.H.

“…•Structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of CaZn2X2 (X = N, P, As) are studied.•CaZn2X2 compounds are…”
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Effect of boron incorporation into the carbon-site in Nb2SC MAX phase: Insights from DFT by Mitro, S.K., Hadi, M.A., Parvin, F., Majumder, R., Naqib, S.H., Islama, A.K.M.A.

“…Inherent and modified characteristics of MAX phase materials are important for technological applications in different fields. From this point of view, the…”
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DFT based comparative analysis of the physical properties of some binary transition metal carbides XC (X = Nb, Ta, Ti) by Ahmed, Razu, Mahamudujjaman, Md, Afzal, Md Asif, Islam, Md Sajidul, Islam, R.S., Naqib, S.H.

“…Binary metallic carbides belong to technologically prominent class of compounds. Present work theoretically explores the structural, mechanical,…”
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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 by Alam, Md. Ashraful, Parvin, F., Naqib, S.H.

“…Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity…”
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First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species by Sultana, F., Uddin, M.M., Ali, M.A., Hossain, M.M., Naqib, S.H., Islam, A.K.M.A.

“…We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The…”
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An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi2: A double Weyl semimetal by Barua, Suptajoy, Rahman Rano, B., Syed, Ishtiaque M., Naqib, S.H.

“…•The double Weyl semimetal SrSi2 is elastically and dynamically stable.•SrSi2 is ductile in nature with mixed bonding characteristics.•SrSi2 is moderately hard…”
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Understanding the improvement of thermo-mechanical and optical properties of 212 MAX phase borides Zr2AB2 (A = In, Tl) by Ali, M.A., Hossain, M.M., Uddin, M.M., Islam, A.K.M.A., Naqib, S.H.

“…In this paper, a first-principles study of the newly known MAX phase borides Zr2AB2 (A = In, Tl) has been carried out. The stiffness constants, elastic moduli,…”
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Phase stability and physical properties of (Zr1-xNbx)2AlC MAX phases by Hadi, M.A., Monira, U., Chroneos, A., Naqib, S.H., Islam, A.K.M.A., Kelaidis, N., Vovk, R.V.

“…In this study, density functional theory (DFT) calculations were performed to investigate the key structural, elastic, mechanical, thermal, and electronic…”
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