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RESEARCH PAPER · Materials Science in Semiconductor Processing · 2024

Rare earth based Mg- chalcogenides MgDy2(S/Se)4 as an emerging aspirant for spintronic and thermoelectric applications

Ghazanfar Nazir, Ayman S. Alofi, Adeela Rehman, Qasim Mahmood, Murefah mana Al‐Anazy, Rachid Karmouch, Md. Ferdous Rahman, El Sayed Yousef

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Rare earth based Mg- chalcogenides MgDy2(S/Se)4 as an emerging aspirant for spintronic and thermoelectric applicationsOriginalBa 4 FeCuS 6 : a new mixed metal sulfide with a pseudo-zero-dimensional structure containing rare CuS 3 units0First-principles study of structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN2 and ZnMoN2 nitrides16Unlocking the role of 3d electrons on ferromagnetism and spin-dependent transport properties in K2GeNiX6 (X=Br, I) for spintronics and thermoelectric applications43Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons8Band gap engineering of vacancy-ordered halide perovskite Cs2SnCl6 from substitutional doping of Pt (Cs2Sn(1-x)PtxCl6 where x = 0, 0.25, 0.50, 0.75 and 1.00) and its effects on thermoelectric properties using the first-principles approach4First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect8First-Principles investigations into electronic, magnetic, elastic, and optical phenomena in SmCrO3: Towards spintronic and magnetic storage applications6Investigating half-metallic behavior of MnO doped with TM and NTM: LDA, LDA-SIC and LDA+U analysis3The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB’X6 (B’=Ag, Cu & X=Cl, Br) for spintronics and renewable energies: A spin-polarized DFT study13The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions16Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X2Au+Au3+Br6 (X = Cs, Rb) Using a First‐Principles Approach0Review of Chalcogenide-Based Materials for Low-, Mid-, and High-Temperature Thermoelectric Applications43A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M = V, Cr, Mn)10A theoretical approach to study oxide-based perovskite materials XTiO3 (X = Be, Mg, Ca, Sr and Ba) for photovoltaic applications2Dft-based nano architectonics: Exploring Structural, Mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 (X=Cl, Br and I)25First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material6Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study1NiVX (X=Si & Ge) Heuslerene: A ferromagnetic semiconductor for thermoelectric and spintronics applications through DFT study2Spin-polarized analysis of ferromagnetism, optoelectronic and transport characteristics of HgGd2(S/Se)4 spinels: DFT-calculations4Understanding the properties of novel ternary LiXN2 (X = V, Nb) nitrides for energy harvesting applications: A first-principles study3Electronic, magnetic, optical, and thermoelectric properties of rare earth-based CaCe2(S/Se)4 spinels for spintronic and energy harvesting applications9From UV to IR: Unveiling the photocatalytic and optoelectronic promise of Cs2ReX (X= Cl, Br, I) compounds16Investigation of Curie temperature, magnetic, and transport aspects of CaEr2(S/Se)4 chalcogenides for spintronic applications2First-principles study of structural, mechanical and optoelectronic properties of lead-free halide double perovskites Cs2AgIrX6 (X = Cl, Br, I).1First-principles study of ferromagnetism and thermoelectric aspects of Sr(Pr/Nd)2S4 spinel chalcogenides as promising aspirants for spintronic and energy applications0

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  1. Ba 4 FeCuS 6 : a new mixed metal sulfide with a pseudo-zero-dimensional structure containing rare CuS 3 units

    New Journal of Chemistry · 2024-01-01

    Sambit S.S. Rout, Gopabandhu Panigrahi, Sweta Yadav, K.V. Ramanujachary, Jai Prakash

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  2. First-principles study of structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN2 and ZnMoN2 nitrides

    Materials Science in Semiconductor Processing · 2024-03-21

    Ghulam Murtaza, Muhammad Haseeb, Athar Javed, Muhammad Rafiq, Muhammad Nasir Rasul, Altaf Hussain

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  3. Unlocking the role of 3d electrons on ferromagnetism and spin-dependent transport properties in K2GeNiX6 (X=Br, I) for spintronics and thermoelectric applications

    Journal of Physics and Chemistry of Solids · 2024-03-28

    Mudasir Younis Sofi, Mohd. Shahid Khan, Mohd. Shahid Khan, Javid Ali, M. Ajmal Khan, M. Ajmal Khan

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  4. Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons

    Journal of Materiomics · 2024-04-12

    Siyu Zhang, Lu Wang, Yujia Guo, Jie Su, Haidong Yuan, Zhenhua Lin, Lixin Guo, Yue Hao, Jingjing Chang

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  5. Band gap engineering of vacancy-ordered halide perovskite Cs2SnCl6 from substitutional doping of Pt (Cs2Sn(1-x)PtxCl6 where x = 0, 0.25, 0.50, 0.75 and 1.00) and its effects on thermoelectric properties using the first-principles approach

    Inorganic Chemistry Communications · 2024-04-26

    Fahim U. Ahmed, Syed Zuhair Abbas Shah, Najam Ul Hassan, Shanawer Niaz, Vineet Tirth, Mohamed Hussien, Amna Parveen

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  6. First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect

    Journal of Physics and Chemistry of Solids · 2024-05-09

    Muhammad Jamil, Rabaa Bousbih, Muhammad Sajid, Masoofa Akhtar, Mohamed S. Soliman, Ali S. Alshomrany, Yaser Abdel-Moemen El-Badry, Mohamed Shaban, Arsalan Ahmad, Mubashir Nazar

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  7. First-Principles investigations into electronic, magnetic, elastic, and optical phenomena in SmCrO3: Towards spintronic and magnetic storage applications

    Journal of Molecular Structure · 2024-06-16

    Rowaa S. AL-Jallad, A. Samih, Mohammed S. Abu-Jafar, Mahmoud Farout, R. El Fdil, Zakaria Fadil, El Mehdi Salmani, Chaitany Jayprakash Raorane, Ahmad A. Mousa, Nazia Iram

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  8. Investigating half-metallic behavior of MnO doped with TM and NTM: LDA, LDA-SIC and LDA+U analysis

    Solid State Communications · 2024-06-17

    Aziz Nfissi, Doha Kabouchi, R. El Fdil, A. Samih, Zakaria Fadil, Chaitany Jayprakash Raorane, Khaled Hussein Mahmoud, Abdullah Saad Alsubaie, El Mehdi Salmani

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  9. The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB’X6 (B’=Ag, Cu & X=Cl, Br) for spintronics and renewable energies: A spin-polarized DFT study

    Journal of Physics and Chemistry of Solids · 2024-07-11

    Inamul Mursaleen, Junaid Munir, Quratul Ain, Abdullah Saleh Aldwayyan, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid

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  10. The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions

    Materials Science and Engineering B · 2024-07-16

    Hudabia Murtaza, Junaid Munir, Quratul Ain, Abdullah Saleh Aldwayyan, Ijaz Ali, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid

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  11. Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X2Au+Au3+Br6 (X = Cs, Rb) Using a First‐Principles Approach

    Energy Technology · 2024-07-22

    Shanawer Niaz, Syed Zuhair Abbas Shah, Muhammad Aslam Khan, Amna Parveen, S. Hussain, Aiman Liaqat, Abdelmohsen A. Nassani

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  12. Review of Chalcogenide-Based Materials for Low-, Mid-, and High-Temperature Thermoelectric Applications

    Journal of Electronic Materials · 2024-07-27

    Suchitra Puthran, Ganesh Shridhar Hegde, Ashwatha Narayana Prabhu

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  13. A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M = V, Cr, Mn)

    Materials Today Communications · 2024-07-30

    M. Musa Saad H.‐E., B. O. Alsobhi

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  14. A theoretical approach to study oxide-based perovskite materials XTiO3 (X = Be, Mg, Ca, Sr and Ba) for photovoltaic applications

    Physica Scripta · 2024-08-15

    Shayeri Das, Sujoy Kumar Dey, Prabhat Ranjan, Tanmoy Chakraborty

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  15. Dft-based nano architectonics: Exploring Structural, Mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 (X=Cl, Br and I)

    Materials Science and Engineering B · 2024-08-16

    Sohail Ahmad, Jing Feng, Muhammad Zakria, Syed Hatim Shah, Anis Alam, Shakeel Shakeel, Dost Muhammad, Irfan ullah

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  16. First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material

    Chemical Physics · 2024-12-21

    Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Noor ul Amin, Abdullah M. Al‐Enizi, Amna Parveen

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  17. Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study

    Chemical Physics · 2024-12-26

    Saeed Ul Haq Khan, Abbas Ali, Amir Sohail, Raz Muhammad, Afaf Khadr Alqorashi, Muhammad Faizan

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  18. NiVX (X=Si & Ge) Heuslerene: A ferromagnetic semiconductor for thermoelectric and spintronics applications through DFT study

    Journal of Physics and Chemistry of Solids · 2025-01-13

    S. Monika, G. Suganya, G. Kalpana

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  19. Spin-polarized analysis of ferromagnetism, optoelectronic and transport characteristics of HgGd2(S/Se)4 spinels: DFT-calculations

    Materials Today Communications · 2025-01-19

    M. Ammar Yasir, Naveed Ahmad Noor, Muhammad Aslam Khan, Shanawer Niaz, Sohail Mumtaz, Ihab Mohamed Moussa, Hamid Ullah

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  20. Understanding the properties of novel ternary LiXN2 (X = V, Nb) nitrides for energy harvesting applications: A first-principles study

    Materials Science in Semiconductor Processing · 2025-02-06

    Ghulam Murtaza, Athar Javed, Muhammad Haseeb, Ahmad Waqar Aslam, Muhammad Nasir Rasul, Altaf Hussain

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  21. Electronic, magnetic, optical, and thermoelectric properties of rare earth-based CaCe2(S/Se)4 spinels for spintronic and energy harvesting applications

    Journal of Rare Earths · 2025-02-25

    A. Qadoos, Muhammad Rashid, Noura Dawas Alkhaldi, Nadi Mlihan Alresheedi, Imed Boukhris, Qasim Mahmood, M.N. Nasir

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  22. From UV to IR: Unveiling the photocatalytic and optoelectronic promise of Cs2ReX (X= Cl, Br, I) compounds

    Journal of Physics and Chemistry of Solids · 2025-06-08

    Mohamed El Amine El Goutni, Hela Ferjani, Mohammed Batouche, Taieb Seddik

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  23. Investigation of Curie temperature, magnetic, and transport aspects of CaEr2(S/Se)4 chalcogenides for spintronic applications

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    Muhammad Amin, Mohamed Abdel Rafea, Hala Siddiq, Qasim Mahmood, Omar Zayed, Tariq M. Al-Daraghmeh, Magdi E. A. Zaki, Sobhi M. Gomha

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  24. First-principles study of structural, mechanical and optoelectronic properties of lead-free halide double perovskites Cs2AgIrX6 (X = Cl, Br, I).

    Chemical Physics · 2026-04-25

    Jinxue Cui, Hao Zhou, Kexin Zhang, Xinxin You, Zesheng Gui, Chunzhi Li, Xinjun Ma, Peifang Li, Yangqi Meng, Xijun Li, Tianji Ou

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  25. First-principles study of ferromagnetism and thermoelectric aspects of Sr(Pr/Nd)2S4 spinel chalcogenides as promising aspirants for spintronic and energy applications

    Journal of Molecular Graphics and Modelling · 2026-09-15

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