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RESEARCH PAPER · Journal of Materials Research and Technology · 2020

Ab-initio computations of CaV2S4 and CaMn2S4 spinels for spintronics and energy storage system applications

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Ab-initio computations of CaV2S4 and CaMn2S4 spinels for spintronics and energy storage system applicationsOriginalScrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO671First principle study of half metallic ferromagnetism and transport properties of spinel’s ZnFe 2 (S/Se) 4 for spintronic21Predicting ferromagnetism and thermoelectric characteristics in bulk spinels ZnCr 2 X 4 (X = S, Se) using density functional theory1Exchange mechanism, ferromagnetic and transport characteristics of Mg-based spinel chalcogenides for spintronic applications14Room temperature ferromagnetism and thermoelectric behavior of calcium based spinel chalcogenides CaZ2S4 (Z = Ti, V, Cr, Fe) for spintronic applications49A DFT investigation of Al2XS4 (X=Hg, Mg) for energy harvesting applications20Comparisons of the Magnetic and Half-Metallic Properties of Sb-V-Te Compounds in Low and Rich Vanadium Region10First Principles Investigation of Electronic, Optical, and Magnetic Properties of MgYb2X4 (X = S, Se, Te)5Investigation of X2CdS4 (X=Dy, Tm) spinels for energy harvesting and spintronic applications17Electronic, Structural, Optical, and Magnetic Characteristics A2MgS4 of (A=Dy, Er) Spinel Sulfides: A Density Functional Theory Study25Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications30Magnetic, optoelectronic, and thermoelectric characteristics of Ln2MnSe4 (Ln = Yb, Lu) spinel chalcogenides: A DFT investigation19Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi 2 S 4 (A=Ca, Sr and Ba): AB Initio Study1Half-metallic ferromagnetism and thermoelectric effect in spinel chalcogenides SrX2S4 (X = Mn, Fe, Co) for spintronics and energy harvesting25Control of spin on ferromagnetism and thermoelectric properties of Sr(V/Cr)2S4; emergent spintronic aspirant16Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity3Mechanical and optical properties of porous black Al2O3: Experimental, DFT, and wave optics investigation3Density functional theory and molecular dynamics simulations for resistive switching research16Thermoelectric and Optoelectronic Properties of Rb2LiMoX6 (X = Br, I) Ferromagnets Using Density Functional Theory9First Principles Study of Physical Features of Lead-Free Halide Semiconductors Cs2xbicl6 (X= AU, Li) for Sustainable Technologies0Theoretical Investigation of Semiconducting CdTi2X4 (X = S, Se) Ferromagnetic Spinels as Multifunctional energy materials: A DFT study3First-principles investigation of half-metallic ferromagnetism and optical properties of magnesium-based Mg(Fe/Mn) 2 O 4 spinels for spintronic and clean energy4First-principles HSE06 study of band-gap engineering in Cs 2 BiX 6 (M = Au, Li; X = Cl, Br) for optoelectronic and thermoelectric applications0First-principles investigation of half-metallic, optical and thermoelectric properties in CaX₂Se₄ (X = Mn, V) spinels1

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  1. Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

    Scientific Reports · 2021-05-18

    Shabir Ahmad Mir, Dinesh C. Gupta

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  2. First principle study of half metallic ferromagnetism and transport properties of spinel’s ZnFe 2 (S/Se) 4 for spintronic

    Physica Scripta · 2021-09-07

    Abeer A. AlObaid, Tahani I. Al‐Muhimeed, Abdur Rahim, Ghazanfar Nazir, S. Bouzgarrou, Abeer Mera, Abdulaziz I. Aljameel, Hosameldin Helmy Hegazy, Ghulam Murtaza, Qasim Mahmood

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  3. Predicting ferromagnetism and thermoelectric characteristics in bulk spinels ZnCr 2 X 4 (X = S, Se) using density functional theory

    Physica Scripta · 2021-11-15

    Asif Mahmood, Shahid Mahmood Ramay, Waheed A Al‐Masry, Ateyah A. Al-Zahrani

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  4. Exchange mechanism, ferromagnetic and transport characteristics of Mg-based spinel chalcogenides for spintronic applications

    The European Physical Journal Plus · 2021-12-24

    Mueen Khalid, Muhammad Waqas Iqbal, Mazia Asghar, Naveed Ahmad Noor, Ghulam Mustafa, Shahid Mahmood Ramay

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  5. Room temperature ferromagnetism and thermoelectric behavior of calcium based spinel chalcogenides CaZ2S4 (Z = Ti, V, Cr, Fe) for spintronic applications

    Journal of Physics and Chemistry of Solids · 2022-04-18

    Qasim Mahmood, Ghazanfar Nazir, Jameela Alzahrani, Nessrin Awadhallah Kattan, Samah Al‐Qaisi, Hind Mohammed Albalawi, Abeer Mera, Gaber A. M. Mersal, Mohamed M. Ibrahim, Mohammed A. Amin

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  6. A DFT investigation of Al2XS4 (X=Hg, Mg) for energy harvesting applications

    Journal of Physics and Chemistry of Solids · 2022-09-01

    Mehwish Naseem, Asima Aziz, Shatha A. Aldaghfag, Misbah Misbah, Muhammad Shahzad Yaseen, Riadh Neffati

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  7. Comparisons of the Magnetic and Half-Metallic Properties of Sb-V-Te Compounds in Low and Rich Vanadium Region

    Journal of Superconductivity and Novel Magnetism · 2022-10-26

    Evren Görkem Özdemir

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  8. First Principles Investigation of Electronic, Optical, and Magnetic Properties of MgYb2X4 (X = S, Se, Te)

    Journal of Superconductivity and Novel Magnetism · 2022-12-09

    Syed Saad Ali Shah, Ghulam Murtaza, Shamim Khan, Saleh Muhammad, Abdullah Yar, Muhammad Waqar Ashraf

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  9. Investigation of X2CdS4 (X=Dy, Tm) spinels for energy harvesting and spintronic applications

    Journal of Solid State Chemistry · 2023-01-18

    Ifrah Tariq, Muhammad Shahzad Yaseen, Shatha A. Aldaghfag, Asima Aziz

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  10. Electronic, Structural, Optical, and Magnetic Characteristics A2MgS4 of (A=Dy, Er) Spinel Sulfides: A Density Functional Theory Study

    physica status solidi (b) · 2023-04-05

    Mubashir Nazar, Nasarullah, Shatha A. Aldaghfag, Muhammad Shahzad Yaseen, Muhammad Waqas, Mehwish Khalid Butt, Imed Boukhris

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  11. Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

    Inorganic Chemistry Communications · 2023-05-19

    Amine Harbi, A. Aziz, M. Moutaabbid

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  12. Magnetic, optoelectronic, and thermoelectric characteristics of Ln2MnSe4 (Ln = Yb, Lu) spinel chalcogenides: A DFT investigation

    Journal of Solid State Chemistry · 2023-07-27

    Muhammad Sameeullah, Mudassir Ishfaq, Shatha A. Aldaghfag, Nasarullah, Muhammad Shahzad Yaseen, Mubashir Nazar, Alaa Dahshan

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  13. Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi 2 S 4 (A=Ca, Sr and Ba): AB Initio Study

    Annals of West University of Timisoara - Physics · 2023-08-04

    Mohammed Nadir Bousahla, Mohammed Alaa Bousahla, A. Chahed, Zouaoui Bousahla, H. Rozale, Hadjer Bendjilali

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  14. Half-metallic ferromagnetism and thermoelectric effect in spinel chalcogenides SrX2S4 (X = Mn, Fe, Co) for spintronics and energy harvesting

    Journal of Physics and Chemistry of Solids · 2023-08-07

    Syed Awais Rouf, Hind Mohammed Albalawi, Taharh Zelai, Othman Hakami, Nessrin Awadhallah Kattan, Samah Al‐Qaisi, S. Bouzgarrou, Muhammad Younas, Khaild I. Hussein, Qasim Mahmood

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  15. 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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  16. Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity

    Computational Condensed Matter · 2024-05-08

    A. Hachilif, Z. Nabi, Friha Khelfaoui, Abdelmadjid Bouhemadou, Ahmed Redha Benrekia, Badra Bouabdallah, O. Benguerine, Boucif Benichou, T. Djeldjeli, A. Zaoui

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  17. Mechanical and optical properties of porous black Al2O3: Experimental, DFT, and wave optics investigation

    Optical Materials · 2024-06-27

    Zhexuan Zhang, Yang Zhou, Yuanhao Zhao, Runfeng Li, Zihua Zhang, Shibo Li, Zhenying Huang

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  18. Density functional theory and molecular dynamics simulations for resistive switching research

    Materials Science and Engineering R Reports · 2024-07-19

    Marco Antonio Villena, Onurcan Kaya, Udo Schwingenschlögl, Stephan Roche, Mario Lanza

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  19. Thermoelectric and Optoelectronic Properties of Rb2LiMoX6 (X = Br, I) Ferromagnets Using Density Functional Theory

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-09-03

    Qiong Peng, Aftab Farrukh, Muhammad Sajid, Jahangir Abbas, Nasarullah, Aboud Ahmed Awadh Bahajjaj, Mubashir Nazar, Javed Rehman

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  20. First Principles Study of Physical Features of Lead-Free Halide Semiconductors Cs2xbicl6 (X= AU, Li) for Sustainable Technologies

    SSRN Electronic Journal · 2025-01-01

    Syed Ali Raza, Sahar Abdalla, Karrar Hazim Salem, Yasmeen Gaber Abou El-Reash, Sanam Saleem, Ahmed Remthan Hussein, H. Salman, Sonia Mukhtar

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  21. Theoretical Investigation of Semiconducting CdTi2X4 (X = S, Se) Ferromagnetic Spinels as Multifunctional energy materials: A DFT study

    Results in Engineering · 2025-09-17

    Ghulam M. Mustafa, Aiman Ayaz, Naveed Ahmad Noor, Sohail Mumtaz, A. Laref, A. Ibrahim

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  22. First-principles investigation of half-metallic ferromagnetism and optical properties of magnesium-based Mg(Fe/Mn) 2 O 4 spinels for spintronic and clean energy

    Physica B Condensed Matter · 2025-09-27

    El Mostafa Jalal, Hamza Kerrai, H. Saadi, M. Salama, A. Hasnaoui, M. El Bouziani

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  23. First-principles HSE06 study of band-gap engineering in Cs 2 BiX 6 (M = Au, Li; X = Cl, Br) for optoelectronic and thermoelectric applications

    International Journal of Modern Physics B · 2026-03-27

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  24. First-principles investigation of half-metallic, optical and thermoelectric properties in CaX₂Se₄ (X = Mn, V) spinels

    Journal of Molecular Modeling · 2026-05-07

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