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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2025

Investigation of structural, electronic, phonon, optical and mechanical properties of CoBiX (X = Ti, Zr) direct bandgap semiconductors

Ayesha Khalil, Maria Qasim, Hamna Ilyas, Farah Andleeb, Umbreena Yaqoob, Muhammad Rafiq, Muhammad Nasir Rasul

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Investigation of structural, electronic, phonon, optical and mechanical properties of CoBiX (X = Ti, Zr) direct bandgap semiconductorsOriginalAn approach towards next-generation hydrogen storage: a DFT study on A 2 LiTiH 6 (A = K, Ca) perovskite hydrides48Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application20DFT-based exploration of XMnCrZ (X = Ni, Ti; Z = Sn, Sb) quaternary heusler alloys for structural and multifunctional properties4Predict the influence of different defects on the electronic structure and optical properties of two-dimensional Bi 2 S 3 semiconductor materials based on first-principles calculations12Tamarind Leaf‐Assisted CeO 2 ‐Heterojunction MoO 3 Nanocomposite for Efficient Photocatalytic Removal of Organic Dye0Theoretical Analysis of the Rare-Earth Dicarbides REC2 (RE = Ce, Pr, Nd, Sm, Gd and Dy), in CaC2-Structure0

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  1. An approach towards next-generation hydrogen storage: a DFT study on A 2 LiTiH 6 (A = K, Ca) perovskite hydrides

    RSC Advances · 2025-01-01

    Muhammad Abaid Ullah, Muhammad Kaleem, Amna Nasir, Zahid Sarfraz, Malik Muhammad Asif Iqbal, Muhammad Rizwan, Khalid Nadeem Riaz, Muhammad Tanzeel

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  2. Quantum chemical investigation of A2LiBiI6 perovskites with Na, K, and Rb for photocatalytic water-splitting application

    npj Clean Energy · 2026-01-09

    Malik Muhammad Asif Iqbal, Muhammad Abaid Ullah, Muhammad Kaleem, Asif Nawaz Khan

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  3. DFT-based exploration of XMnCrZ (X = Ni, Ti; Z = Sn, Sb) quaternary heusler alloys for structural and multifunctional properties

    Scientific Reports · 2026-01-12

    Sreeram P. K., Samikshya Jena, Varun Kumar Kushwaha, Venkateswara Yenugonda, Jyoti Rani

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  4. Predict the influence of different defects on the electronic structure and optical properties of two-dimensional Bi 2 S 3 semiconductor materials based on first-principles calculations

    Physica Scripta · 2026-05-05

    Yunshuang Geng, Xudong Zhang, Feng Wang, Bin Liu

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  5. Tamarind Leaf‐Assisted CeO 2 ‐Heterojunction MoO 3 Nanocomposite for Efficient Photocatalytic Removal of Organic Dye

    ChemistrySelect · 2026-06-01

    Anita B. Padasalagi, Chidanand Patil, Sneha S. Bandekar, Malatesh S. Pujar

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  6. Theoretical Analysis of the Rare-Earth Dicarbides REC2 (RE = Ce, Pr, Nd, Sm, Gd and Dy), in CaC2-Structure

    Journal of Superconductivity and Novel Magnetism · 2026-07-21

    Safi Ullah, Zahid Ali, Israr Ahmad, Saif Ullah, Hamad Ali, Mazhar Ali

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