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RESEARCH PAPER · Chinese Journal of Physics · 2019

TB-mBJ calculation of structural, electronic and optical properties of two monovalent iodates AIO3 (A=Tl, α-Rb)

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TB-mBJ calculation of structural, electronic and optical properties of two monovalent iodates AIO3 (A=Tl, α-Rb)OriginalDFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe6Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study0Bandgap tuning and analysis of the electronic structure of the Cu2NiXS4 (X=Sn, Ge, Si) system: mBJ accuracy with DFT expense14First-principles calculations to investigate structural, elastic and electronic properties of chloro-perovskite NaMgCl38Modulating temperature for Cu2ZnSnS4 (CZTS) synthesis via hot injection method and studying the photocatalytic efficiencies for the degradation of rhodamine 6G and methylene blue pollutants7High-pressure computational analysis of CsCdF₃: Structural stability, electronic transitions, and thermodynamic properties0High-capacity hydrogen storage in Li2CH6 and Li2SH6: A first-principles exploration of stability and performance1First-principles study of photovoltaic and photocatalytic potential of Tl2NaMI6 (M = Sb, Bi) double perovskites0Si-based Lead-Free Halide and Mixed-Halide Perovskites: A DFT Study of Physical Properties for Solar Cells0

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  1. DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

    Revista Mexicana de Física · 2021-10-15

    N. Aouail, Mohammed Noureddine Belkaid, A. Oukebdane, Mohammed Hocine Tedjini

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  2. Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

    Journal of Atomic Molecular Condensed Matter and Nano Physics · 2021-10-31

    Soraya Belhadj, Brahim Lagoun, Mohamed B. Taouti, Djamal Benbertal

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  3. Bandgap tuning and analysis of the electronic structure of the Cu2NiXS4 (X=Sn, Ge, Si) system: mBJ accuracy with DFT expense

    Chemistry of Inorganic Materials · 2023-03-17

    Dilshod Nematov

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  4. First-principles calculations to investigate structural, elastic and electronic properties of chloro-perovskite NaMgCl3

    Chinese Journal of Physics · 2024-03-11

    Adda Missoum, M. Mokhtari, Fethallah Dahmane

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  5. Modulating temperature for Cu2ZnSnS4 (CZTS) synthesis via hot injection method and studying the photocatalytic efficiencies for the degradation of rhodamine 6G and methylene blue pollutants

    Environmental Research · 2024-06-13

    Valentina Nava Murillo, Darshana Rajput, J. Manríquez, Erika Bustos, José de Jesús Pérez Bueno, Divya Singh, Harish Dubey, Carlos Eduardo Frontana Vázquez, Srinivas Godavarthi, Zakaryaa Zarhri, Fabrizio Olivito, Ashutosh Kumar Sharma, Pravin Jagdale, Luis Gerardo Arriaga, Clifford P. Kubiak, E. Reguera, Jesús Adrián Díaz‐Real, Goldie Oza

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  6. High-pressure computational analysis of CsCdF₃: Structural stability, electronic transitions, and thermodynamic properties

    Physics Letters A · 2025-03-10

    Akbar Abbas, Saad Tariq, Hussain J. Alathlawi, Fadiyah Antar Makin, Areej Al Bahir, M. Musa Saad H․-E․

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  7. High-capacity hydrogen storage in Li2CH6 and Li2SH6: A first-principles exploration of stability and performance

    International Journal of Hydrogen Energy · 2026-07-25

    Z.A. Khan, Naimat Ullah Khan, Asif Nawaz Khan, Arshad Khan, Muhammad Shoaib

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  8. First-principles study of photovoltaic and photocatalytic potential of Tl2NaMI6 (M = Sb, Bi) double perovskites

    Chemical Papers · 2026-07-30

    Zahid Khan, Abdul Manan, Naimat Ullah Khan, Asif Nawaz Khan, Arshad Khan

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  9. Si-based Lead-Free Halide and Mixed-Halide Perovskites: A DFT Study of Physical Properties for Solar Cells

    Chemical Physics · 2026-09-06

    Hussain Ahmed, Surayya Mukhtar

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