A. Afaq

University of the Punjab — Pakistan

Materials Science · Physical Sciences

22h-index1.6kcitations98works3.72yr avg
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Research Topics

Heusler alloys: electronic and magnetic properties(36), Chalcogenide Semiconductor Thin Films(16), Laser-Matter Interactions and Applications(15), Perovskite Materials and Applications(12), ZnO doping and properties(10)

Publications98 total

Electronic structure and intrinsic Spin Hall Effect of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si21.svg" display="inline" id="d1e828"> <mml:mrow> <mml:mn>1</mml:mn> <mml:mi>H</mml:mi> <mml:mo linebreak="goodbreak" linebreakstyle="after">−</mml:mo> <mml:mi>M</mml:mi> <mml:msub> <mml:mrow> <mml:mi>X</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> , transition metal dichalcogenides using Density Functional Theory and Maximally Localized Wannier Functions
Computational Condensed Matter·2025
Spatial variation in improved drinking water access and diarrhoeal prevalence in rural India
GeoJournal·2025
Conceptual design and stand-alone multiscale simulation for hydrogen storage energy: A rigorous way forward for double hydride perovskites Na2YH6 (Y = Ca, Ti)
International Journal of Hydrogen Energy·2025Open Access
Band gap engineering and physical properties of half heusler alloy ScNiSb: A DFT insights
Physica B Condensed Matter·2025· 1 cited
A study of quasi-electrostatic and magneto-quasi static wave propagation in a waveguide filled with anisotropic dispersive metamaterial
Solid State Communications·2025
ab-initio insights of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si108.svg" display="inline" id="d1e1080"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">BeXH</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> <mml:mrow> <mml:mo>(</mml:mo> <mml:mi mathvariant="normal">X</mml:mi> <mml:mo>=</mml:mo> <mml:mi mathvariant="normal">In</mml:mi> <mml:mo>,</mml:mo> <mml:mi mathvariant="normal">Sn</mml:mi> <mml:mo>,</mml:mo> <mml:mi mathvariant="normal">Sb</mml:mi> <mml:mo>)</mml:mo> </mml:mrow> </mml:mrow> </mml:math> hydrides for structural, phonon, electronic, thermodynamic and hydrogen storage properties
Journal of Energy Storage·2025· 4 cited
First principles investigations on physical properties and phonon-mediated superconductivity in CsTaC
Radiation Physics and Chemistry·2025
Structural, electronic, phonon, thermodynamic and hydrogen storage properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si10.svg" display="inline" id="d1e1327"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BeXH</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant="normal">(X = Si,Ge)</mml:mi></mml:mrow></mml:math> Hydride Perovskites: A DFT approach
International Journal of Hydrogen Energy·2025· 7 cited
Theoretical Prediction of the Physical Properties of Novel Fluoro-Perovskites $${\textrm{InXF}}_{3}\hbox {(X = Sn, Pb)}$$ for Advanced Optoelectronic and Thermoelectric Applications Using DFT Calculations
Journal of Inorganic and Organometallic Polymers and Materials·2025
A first-principles investigation of structural, dynamical, electronic and phonon-mediated superconducting properties of B3-TMCs (TM=Pd, Pt) using local, semilocal, and nonlocal functionals
Materialia·2025· 3 cited
First-Principles Insights on Different Physical Properties of MoFe2O4 Ferrites for Magnetic and Energy Applications
Journal of Inorganic and Organometallic Polymers and Materials·2024
Revealing the remarkably improved structural, phonon, elastic, optoelectronic and thermoelectric properties of TlXF3(X <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg" display="inline" id="d1e1174"><mml:mo>=</mml:mo></mml:math> Ca, Cd) for energy applications using first-principles approach with hybrid and range-separated hybrid functionals
Solid State Communications·2024· 7 cited
Superconductivity in LaO: a density functional theory study with local, semilocal, and nonlocal exchange-correlation functionals
Physica Scripta·2024· 1 cited
Probing the Structural, Mechanical, Electronic and Optical Properties of TlGeX3 (X = Cl, Br, I) for Optoelectronic Applications
Journal of Inorganic and Organometallic Polymers and Materials·2024· 9 cited
First-Principles insights to probe structural and opto-electronic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si10.svg" display="inline" id="d1e1073"><mml:msub><mml:mrow><mml:mi mathvariant="normal">AgYF</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (Y=Mg, Sr) halide perovskites with variety of DFT methods
Chemical Physics·2024· 15 cited
A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals
International Journal of Quantum Chemistry·2024· 12 citedOpen Access
Electronic, phonon and thermoelectric properties of MnCrX (X = As, P, Sb) half Heusler alloys: a DFT study
Indian Journal of Physics·2024· 4 cited
Transmittance properties of one-dimensional photonic hypercrystals
Materials Letters·2024· 3 cited
Cs<sub>2</sub>TlRhX<sub>6</sub> (X = Cl, Br, I): promising halide double perovskites for efficient energy harvesting in photovoltaic and thermoelectric applications
Physica Scripta·2023· 11 citedOpen Access
A first principle investigation of electronic, mechanical, optical and transport properties of A<sub>2</sub>AgAlI<sub>6</sub>(A = Rb, K, Na) for energy harvesting
Physica Scripta·2023· 14 citedOpen Access
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Frequent Co-authors

Abu Bakar(19), Muhammad Asif(11), Iftikhar Ahmad(10), Bakhtiar Ul Haq(6), G. Murtaza(5), B. Amin(4), Anila Asif(4), Najm ul Aarifeen(4), Muhammad Maqbool(3), Ayash Alrashdi(3), Mohammed M. Fadhali(3), H. A. Rahnamaye Aliabad(3), Shahzad Naseem(3), R. Ahmed(3), A. Shaari(3), Muhammad Haneef(3), Bashir Tahir(3), Muhammad Ibrar Ahmed(3), M. Rizwan(3), Imad Khan(2)