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RESEARCH PAPER · Ceramics International · 2023

First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)

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First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)OriginalAnalysis of Structural Stability and Half-Metallic Ferromagnetism of Cs2VX6 (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations11DFT+U investigations and Monte Carlo simulations on the structural, mechanical, electronic and magnetic properties of the half-Heusler alloy CoMnSe for spintronics applications14Exploring the physical properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskites for solar cell applications by first-principles calculations23Role of 4d electrons in room temperature ferromagnetism, and thermoelectric properties of Sr2CrXO6 (X = Nb, Mo) for spintronic applications14Investigation of half metallic properties of Tl 2 Mo(Cl/Br) 6 double perovskites for spintronic devices13Physical properties of vacancy-ordered double perovskites K 2 TcZ 6 (Z = Cl, Br) for spintronics applications: DFT calculations42Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)2S4; emergent spintronic aspirant16Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A2WCl6 (A = Rb and Cs)0DFT+U study of TlXBr3 (X = Sn, Ge) perovskites as next-generation materials for optoelectronics applications5Investigation of spin based transport properties of half metallic ferromagnet Tl2WX6 (X = Cl, Br and I) for spintronic and thermoelectric applications4Exploration of lead free half-metallic double perovskites Li2Mo(Cl/Br)6 for spintronic device: DFT-calculations8`Comprehensive DFT investigation of double halide perovskites Rb2XVM6 (X = Li and Na, M = Cl, Br and I) for spintronic and thermoelectric applications4Theoretical analysis of structural, optoelectronic and transport features of Tl2Re(Cl/Br)6 double perovskites for energy harvesting applications3Enhancing electromagnetic interference shielding: The role and advances of ferromagnetic materials26Designing K 2 ReX 6 (X = Cl, Br) Perovskites for Energy Conversion: A DFT‐Based Study on Structural Stability and Functional Properties10A First-Principles Insight to Explore the Optoelectronic, Thermodynamic, and Transport Properties of Ferromagnetic Double Perovskites Li₂CuOsX₆ (X = Cl, Br) for Energy Conversion Applications4Computational study of K2OsI6 double perovskite for spintronics, and thermoelectric applications3Investigation of Curie temperature, magnetic, and transport aspects of CaEr2(S/Se)4 chalcogenides for spintronic applications2Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations2Effect of Bi substitution on the structural, vibrational, morphological, and optical properties of La1.75Bi0.25ZnMnO6 double perovskite0

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  1. Analysis of Structural Stability and Half-Metallic Ferromagnetism of Cs2VX6 (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations

    ECS Journal of Solid State Science and Technology · 2023-08-29

    Shanawer Niaz, Muhammad Aslam Khan, N. A. Noor, Asif Mahmood, Yousef Mohammed Alanazi, Sohail Mumtaz

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  2. DFT+U investigations and Monte Carlo simulations on the structural, mechanical, electronic and magnetic properties of the half-Heusler alloy CoMnSe for spintronics applications

    Physica B Condensed Matter · 2023-09-23

    Y. Toual, S. Mouchou, Abdelouahid Azouaoui, Ahmed Hourmatallah, Rachid Masrour, A. Rezzouk, Khalid Bouslykhane, Najib Benzakour

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  3. Exploring the physical properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskites for solar cell applications by first-principles calculations

    Inorganic Chemistry Communications · 2023-11-02

    Abeer Mera, Muhammad Awais Rehman

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  4. Role of 4d electrons in room temperature ferromagnetism, and thermoelectric properties of Sr2CrXO6 (X = Nb, Mo) for spintronic applications

    Materials Chemistry and Physics · 2023-11-03

    Muhammad Amin, Ayman S. Alofi, Tariq M. Al-Daraghmeh, Omar Zayed, Murefah mana Al‐Anazy, Abdulaziz I. Aljameel, Muhammad Younas, Rachid Karmouch, Qasim Mahmood, Mohamed Adam

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  5. Investigation of half metallic properties of Tl 2 Mo(Cl/Br) 6 double perovskites for spintronic devices

    RSC Advances · 2024-01-01

    M. Ammar Yasir, Ghulam M. Mustafa, Bisma Younas, Naveed Ahmad Noor, Mehdi Ali, Sadia Nazir, Ahmed Zakaria Dewidar, Hosam O. Elansary

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  6. Physical properties of vacancy-ordered double perovskites K 2 TcZ 6 (Z = Cl, Br) for spintronics applications: DFT calculations

    RSC Advances · 2024-01-01

    Huda A. Alburaih, Sadia Nazir, Naveed Ahmad Noor, A. Laref, M. Musa Saad H.‐E.

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  7. Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)2S4; emergent spintronic aspirant

    Physica Scripta · 2024-04-09

    Ghazanfar Nazir, Qasim Mahmood, Taharh Zelai, Adeela Rehman, Hind Mohammed Albalawi, Nessrin Awadhallah Kattan, S. Bouzgarrou, Imed Boukhris

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  8. Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A2WCl6 (A = Rb and Cs)

    Physica Scripta · 2024-05-28

    Mourad Touati, Mostefa Zemouli, Zoheir Akil, Fatiha Saadaoui, Mohamed Meskine, Habib Boutaleb, Kadda Amara

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  9. DFT+U study of TlXBr3 (X = Sn, Ge) perovskites as next-generation materials for optoelectronics applications

    Computational Condensed Matter · 2024-06-13

    Muhammad Awais Rehman, Zia Ur Rehman, Muhammad Usman, Hafiz Muzzamal Hussain, Muhammad Sohaib, Jawaria Fatima, Ahsan Farid

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  10. Investigation of spin based transport properties of half metallic ferromagnet Tl2WX6 (X = Cl, Br and I) for spintronic and thermoelectric applications

    Materials Science in Semiconductor Processing · 2024-07-29

    Y. Dhakshayani, G. Kalpana

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  11. Exploration of lead free half-metallic double perovskites Li2Mo(Cl/Br)6 for spintronic device: DFT-calculations

    Materials Science and Engineering B · 2024-10-23

    Wasif Tanveer, Syed Adeel Abbas, Naveed Ahmad Noor, Bisma Ali, Sohail Mumtaz, Ihab Mohamed Moussa

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  12. `Comprehensive DFT investigation of double halide perovskites Rb2XVM6 (X = Li and Na, M = Cl, Br and I) for spintronic and thermoelectric applications

    Materials Today Communications · 2024-12-25

    Y. Dhakshayani, G. Kalpana

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  13. Theoretical analysis of structural, optoelectronic and transport features of Tl2Re(Cl/Br)6 double perovskites for energy harvesting applications

    Chemical Physics Letters · 2025-05-20

    Ghulam Mustafa, Bisma Younas, M. Ammar Yasir, Naveed Ahmad Noor, Sohail Mumtaz, Ihab Mohamed Moussa, Hosam O. Elansary

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  14. Enhancing electromagnetic interference shielding: The role and advances of ferromagnetic materials

    Journal of Alloys and Compounds · 2025-05-21

    Ala Manohar, Thirukachhi Suvarna, Sambasivam Sangaraju, Amjad A. Almunyif, Ki Hyeon Kim

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  15. Designing K 2 ReX 6 (X = Cl, Br) Perovskites for Energy Conversion: A DFT‐Based Study on Structural Stability and Functional Properties

    ChemistrySelect · 2025-07-01

    Mohamed El Amine El Goutni, Abedrrhmane Remil, Mokhtare Saidi, Mohammed Batouche, Taieb Seddik

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  16. A First-Principles Insight to Explore the Optoelectronic, Thermodynamic, and Transport Properties of Ferromagnetic Double Perovskites Li₂CuOsX₆ (X = Cl, Br) for Energy Conversion Applications

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-07-12

    M. Ammar Yasir, Samia Shahzadi, Usman Saeed, Abdelaziz Gassoumi, Naveed Ahmad Noor, Sohail Mumtaz, A. Laref

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  17. Computational study of K2OsI6 double perovskite for spintronics, and thermoelectric applications

    Computational Condensed Matter · 2025-07-29

    Nazir Ahmad Teli, Showkat Hassan Mir, Basharat Ahmad Want

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

    Journal of Physics and Chemistry of Solids · 2025-10-01

    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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  19. Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li2W(Cl/Br)6 for spintronic and energy devices: DFT-calculations

    Scientific Reports · 2026-02-26

    Mehran Ahmad, Rajwali Khan, M. U. Sohaib, N. A. Noor, Sohail Mumtaz, Hosam O. Elansary, A. Ibrahim

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  20. Effect of Bi substitution on the structural, vibrational, morphological, and optical properties of La1.75Bi0.25ZnMnO6 double perovskite

    Journal of the Indian Chemical Society · 2026-08-18

    Hamza Ouachtouk, Amine Harbi, Said Azerblou, M.A. Bossi, Hamza Afaryate, El Mostafa Tace

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