Publications | Alamgir Kabir Lab

2026

Exploring half-metallicity and high-temperature optoelectronic potential of FrTiX₃ (X = Cl, Br, I) compounds: A first-principles study

S. Sutradhar, S. Barua, A. Kabir

Results in Physics, Vol. 83, 2026.

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Stability Analysis and Optoelectronic Properties of Mg₃ZBr₃ (Z = As, Sb, Bi) Perovskites for Evaluating the Performance in PIN Photodiodes

Md. Mohiuddin, M. M. Hasan, A. Kabir

ACS Omega, Vol. 11, No. 7, 2026.

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Temperature dependent entropy of liquid noble metals: Theory supported by MD and AIMD simulations

J. Hasan, A. Das, R. C. Ghosh, A. Kabir

Journal of Molecular Liquids, Vol. 444, 2026.

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2025

Semimetallic superconductivity in cubic Nd₃In: a first-principles insight into indium-based compounds

A. Rahman, A. Kabir, T. Mahmud

RSC Advances, Vol. 15, No. 47, 2025.

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Insights into the water splitting reaction mechanism on boron- and fluorine-doped graphene monolayers: an ab initio density functional theory perspective

F. Parvez, A. Kabir

Applied Surface Science, Vol. 718, 2025.

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Emergence of superconductivity in ordered NbCd₃ alloy and its multifunctional properties: A first-principles study

F. Noor, A. Kabir, M. T. Mahmud

Physica B: Condensed Matter, Vol. 716, 2025.

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Enhancing the photophysical properties of absorption and luminescence in lightly doped halide double perovskite nanomaterials (Cs₂Ag_1-aBi_1-bPb_xBr₆): Theory and experiment

C. Kursun, M. M. Hasan, A. Kabir, I. D. Parrey, K. A. Parrey

Next Materials, Vol. 9, 2025.

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Pressure-Induced Physical and Optoelectronic Properties of Noble Cs₂HfInBr₆ for Enhanced Solar Energy Harvesting

R. S. Apu, N. Hasan, M. H. K. Anik, M. M. Hasan, M. Arifuzzaman, M. H. Rashid, A. Kabir

International Journal of Energy Research, 2025.

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DFT studies of the role of anion variation in physical properties of Cs₂NaTlBr_6−xCl_x (x = 0–6) mixed halide double perovskites for optoelectronics

M. M. Hasan, N. Hasan, A. Kabir

Royal Society Open Science, Vol. 12, 2025.

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Unlocking the sensing and scavenging potential of Sc₂CO₂ and Sc₂CO₂/TMD heterostructures for phosgene detection

J. T. Mazumder, M. M. Hasan, F. Parvez, T. Shivam, D. Pamu, A. Kabir, M. Hossain, R. K. Jha

Physical Chemistry Chemical Physics, Vol. 27, 2025.

Ferromagnetic double Sr₂PrSnO₆ perovskite: DFT analysis of physical, optoelectronic, and transport properties for advanced opto-spintronics

R. S. Apu, N. Hasan, R. I. Haque, A. Kabir, M. H. Rashid

AIP Advances, Vol. 15, 2025.

A DFT insight into lead free double halide perovskite Cs₂TeI₆ for clean and renewable energy sources

Md. S. Hossain, Md. M. H. Babu, A. Kabir, A. A. Rached, Md. I. Kholil

Materials Advances, Vol. 6, No. 15, 2025.

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2024

Comprehensive numerical analysis of doping controlled efficiency in lead free CsSn_1-xGe_xI₃ perovskite solar cell

N. Hasan, M. H. K. Anik, M. M. Hasan, S. Islam, A. Kabir

Applied Physics A, Vol. 131, 2024.

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Computational insights into transition metal-based BaCoX₃ (X = Cl, Br, I) halide perovskites for spintronics, photovoltaics, and renewable energy devices

A. Rahman, A. Kabir, T. Mahmud

Scientific Reports, Vol. 14, No. 1, 2024.

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A first-principles investigation of the structural, optoelectronic, elastic and thermal properties of the p-type half-metallic ferromagnetic perovskites BaFeX₃ (X = Cl, Br, I)

F. Noor, A. Kabir, M. T. Mahmud

Physica Scripta, Vol. 99, No. 12, 2024.

Comparative analysis of KXH₃ (X = Mg, Be) hydride cubic perovskites for hydrogen storage properties: a computational approach

M. A. Rahman, S. S. Islam, Md. A. Rayhan, A. Kabir, M. A. Alim, J. Uddin, M. D. Albaqami, S. Mohammad, R. Haldhar, M. K. Hossain

International Journal of Hydrogen Energy, Vol. 80, 2024.

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2023

Tuning the Physical Properties of Lead-Free Halide Double Perovskite Cs₂MInCl₆ (M = Na, K) via Cu Doping for Optoelectronic Applications: A DFT Investigation

M. M. Hasan, A. Kabir

The Journal of Physical Chemistry C, Vol. 128, No. 1, 2023.

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Theoretical study of the structural, electronic, mechanical, and optical properties of transition metal (Mn, Co, Ni) doped FrGeI₃ perovskites

N. Hasan, M. M. Hasan, A. Kabir, M. H. Rashid

Results in Materials, Vol. 20, 2023.

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Magnetic, optoelectronic, and Rietveld refined structural properties of Al³⁺ substituted nanocrystalline Ni-Cu spinel ferrites: An experimental and DFT based study

N. Hasan, S. S. Nishat, S. Sadman, M. R. Shaown, Md. A. Hoque, Md. Arifuzzaman, A. Kabir

Journal of Magnetism and Magnetic Materials, Vol. 573, 2023.

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Improved luminescence and photocatalytic properties of Sm³⁺-doped ZnO nanoparticles via modified sol–gel route: a unified experimental and DFT+U approach

S. A. Ayon, S. Hasan, Md. M. Billah, S. S. Nishat, A. Kabir

Journal of Rare Earths, Vol. 41, No. 4, 2023.

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2022

A DFT+U approach to doped SrTiO₃ for solar harvesting applications

S. Ahmed, T. Hasan, A. K. M. S. H. Faysal, S. S. Nishat, M. N. I. Khan, A. Kabir, I. Ahmed

Computational Materials Science, Vol. 214, 2022.

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The structural, elastic, electronic, magnetic and optical properties of SrNiO₃ perovskite: A DFT and DFT+U study

M. M. Hasan, A. Kabir, Md. Kamruzzaman

Results in Physics, Vol. 41, 2022.

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Effects of transition metal doping on CsGeBr₃ perovskite: First-principles study

F. B. Selim, A. Kabir, S. S. Nishat

AIP Advances, Vol. 12, No. 7, 2022.

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Structural, elastic and optoelectronic properties of inorganic cubic FrBX₃ (B = Ge, Sn; X = Cl, Br, I) perovskite: the density functional theory approach

N. Hasan, Md. Arifuzzaman, A. Kabir

RSC Advances, Vol. 12, No. 13, 2022.

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2021

A DFT+U look into experimentally synthesized monoclinic scheelite BiVO₄

J. F. Tanha, S. F. U. Farhad, U. Honey, N. I. Tanvir, T. Hasan, S. S. Nishat, A. Kabir, S. Ahmed, M. Hakim, M. N. I. Khan et al.

Journal of Applied Physics, Vol. 130, No. 23, 2021.

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Structural, elastic, vibrational, electronic and optical properties of SmFeO₃ using density functional theory

S. Ahmed, S. S. Nishat, A. Kabir, A. K. M. S. H. Faysal, T. Hasan, S. Chakraborty, I. Ahmed

Physica B: Condensed Matter, Vol. 615, 2021.

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Performance analysis of perovskite solar cells using DFT-extracted parameters of metal-doped TiO₂ electron transport layer

S. S. Nishat, Md. J. Hossain, F. E. Mullick, A. Kabir, S. Chowdhury, S. Islam, M. Hossain

The Journal of Physical Chemistry C, Vol. 125, No. 24, 2021.

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Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: a combined experimental and DFT+U study

M. R. Islam, Md. Saiduzzaman, S. S. Nishat, A. Kabir, S. F. U. Farhad

Colloids and Surfaces A, Vol. 617, 2021.

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Enhanced photocatalytic activity of Ho³⁺ doped ZnO NPs synthesized by modified sol-gel method: an experimental and theoretical investigation

S. A. Ayon, Md. M. Billah, S. S. Nishat, A. Kabir

Journal of Alloys and Compounds, Vol. 856, 2021.

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2020 & Earlier

First principles study of magnetization and magnetic anisotropy energy of small Co-Pt clusters

A. Kabir, E. Ahmed

Results in Physics, Vol. 19, 2020.

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Ab initio study of oxygen evolution reaction and hydrogen evolution reaction via water splitting on pure and nitrogen-doped graphene surface

S. S. Nishat, Md. T. Islam, S. Ahmed, A. Kabir

Materials Today Communications, Vol. 25, 2020.

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Simulation studies to quantify the impacts of point defects: an investigation of Cs₂AgBiBr₆ perovskite solar devices

T. Islam, R. Jani, S. M. Al Amin, K. M. Shorowordi, S. S. Nishat, A. Kabir, M. F. N. Taufique et al.

Computational Materials Science, Vol. 184, 2020.

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Effect of structure on the magnetic anisotropy of L1₀ FePt nanoparticles

A. Kabir, J. Hu, V. Turkowski, R. Wu, R. Camley, T. S. Rahman

Physical Review B, Vol. 92, No. 5, 2015.

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A DFT + nonhomogeneous DMFT approach for finite systems

A. Kabir, V. Turkowski, T. S. Rahman

Journal of Physics: Condensed Matter, Vol. 27, No. 12, 2015.

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Dynamical mean-field theory for molecules and nanostructures

V. Turkowski, A. Kabir, N. Nayyar, T. S. Rahman

The Journal of Chemical Physics, Vol. 136, No. 11, 2012.

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A DFT+DMFT approach for nanosystems

V. Turkowski, A. Kabir, N. Nayyar, T. S. Rahman

Journal of Physics: Condensed Matter, Vol. 22, No. 46, 2010.

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