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Band gap engineering of Mg-based germanate and stannate oxides for sustainable photocatalysis
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DFT-based investigation of SrFAgX (X = S, Se, Te) semiconductors: structural, electronic, elastic, and optical properties for emerging optoelectronic and spintronic applications
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Investigation of the half-metallicity signature and pressure-induced physical properties of cubic ACrO3 (A = Si, Ge, Sn) multiferroic by DFT calculation
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High-pressure computational analysis of CsCdF₃: Structural stability, electronic transitions, and thermodynamic properties
Akbar Abbas, Saad Tariq, Hussain J. Alathlawi, Fadiyah Antar Makin, Areej Al bahir and M. Musa Saad H․-E․ Physics Letters A 541 130429 (2025) https://doi.org/10.1016/j.physleta.2025.130429
Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach
Abdelfateh Benmakhlouf, Nadhira Bioud, M. A. Ghebouli, M. Fatmi, Razan A. Alshgari, Saikh Mohammad and Mika Sillanpää Scientific Reports 15(1) (2025) https://doi.org/10.1038/s41598-025-03689-y
Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z=As, Sb) for optoelectronic and thermoelectric applications: A DFT - GGA and mBJ studies
Md. Adil Hossain, Asif Hosen, Heider A. Abdulhussein, Ahmad A. Mousa, Md. Muneef Hasan, Istiak Ahmed Ovi, Md. Riazul Islam, Redi Kristian Pingak and Mohammed S. Abu-Jafar Results in Engineering 24 103340 (2024) https://doi.org/10.1016/j.rineng.2024.103340
Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT
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A spin-polarized DFT analysis of the physical attributes of vacancy ordered Rb2TcCl6 double perovskite for optoelectronic and spintronics
Ijaz Ali, Junaid Munir, Quratul Ain, Hamid M. Ghaithan, Abdullah S. Aldwayyan, Abdullah Ahmed Ali Ahmed and Saif M.H. Qaid Journal of Magnetism and Magnetic Materials 601 172180 (2024) https://doi.org/10.1016/j.jmmm.2024.172180
Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices
Akram Aqili, Anas Y. Al-Reyahi, Said M. Al Azar, Saber Saad Essaoud, Mohammed Elamin Ketfi, Mufeed Maghrabi, Nabil Al Aqtash and Ahmad Mufleh Computational and Theoretical Chemistry 1238 114721 (2024) https://doi.org/10.1016/j.comptc.2024.114721
Physical properties of fluorine based perovskites for vacuum-ultraviolet-transparent lens materials
Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect