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RESEARCH PAPER · Journal of Magnetism and Magnetic Materials · 2022

First-principles study of polar magnets corundum double-oxides Mn2FeMO6 (M = W and Mo)

Akbar Ali, Halemah Ibrahim Elsaeedy, Sami Ullah, Sayed Ali Khan, Imad Khan

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First-principles study of polar magnets corundum double-oxides Mn2FeMO6 (M = W and Mo)OriginalInvestigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide8Structural, electronic, and magnetic properties of X3Pt and XPt3 (X=Fe, Co, or Ni) alloys: Density functional theory and Monte Carlo simulation23Band gap engineering and optoelectronic properties of all-inorganic Ruddlesden-Popper halide perovskites Cs2B(X1-uYu)4 (B = Pb, Sn; X/Y = Cl, Br, I)38First-principles calculations to investigate optical properties of topological semimetal MX compounds (M = Ti, Zr, Hf and X = S, Se, Te)12Effect of Pr3+ substitution on structural, dielectric and energy storage properties of Ba0.1Bi0,9(Ti0.9Zr0.1)0.1Fe0.9O3 ceramic5Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study19Magnetic phase transition and variation in physical properties of Mn2MnB′O6 (B′ = Mo, Sb) via strain engineering2Structural, mechanical, electronic, optical and thermodynamic features of lead free oxide perovskites AMnO3 (A=Ca, Sr, Ba): DFT simulation based comparative study25Study of curie temperaure, spin polarization, ferromagnetism and transport behavior of Ba2CrXO6 (X = Ta, W, Re, Os) for spintronic34A DFT study of the structural, magnetic, electronic, mechanical and optical properties of M0.75Cu0.25Fe2O4 (M = Co, Ni, Mg, Mn) ferrites: Optoelectronic applications7First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A = Ba, Mg, and Sr) for energy harvesting applications9Investigation on optical and magnetic properties of BiFeO3–SmFeO3 solid solution4Analyzing the physical properties of perovskite oxides CeBO3 (B=Be, Mg) for optoelectronic and thermoelectric applications10Ground state structure and optoelectronic properties of novel quasi-2D layered halide perovskites CsPb2X5 (X= Cl, Br, I) via first principle calculations16Electrifying insights: coulombic influence on optoelectronic behavior of Eu and Gd doped K4SrSi3O9 investigated via first-principles calculations for solar cell innovation4Electronic, magnetic and optical properties of (Fe, Mn, Cr) co-doped Janus monolayer SnSSe7Strain-induced effects on the physical properties of rare-earth magnetic oxides RMO3 (R= La, Pr; M = Fe, Mn); via first principles1A systematic study of the NaMnAs half-Heusler compound from bulk to (001) surfaces as promising spintronic materials4A comparative study on structural, optical, and magnetic characteristics of BiFeO3-LaFeO3 solid solution3Structural, electronic, and magnetic properties of bulk and (001) surfaces NaFeAs half-Heusler alloy: A first-principles study6Effect of strain on the physical properties of Ni2MSbO6 (M = Sc, In)0First-principles analysis to evaluate the crystal stability, hydrogen storage, mechanical behavior and electronic structure of Mg7XH16 (X=Ti, Mn, Fe)45Ab initio study of electronic, mechanical, magnetic, and thermoelectric characteristics of Na2Nb(Cl/Br)6 for Spintronic and energy applications0

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  1. Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide

    Materials Chemistry and Physics · 2022-12-18

    Akbar Ali, H. Elhosiny Ali, Imad Khan

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  2. Structural, electronic, and magnetic properties of X3Pt and XPt3 (X=Fe, Co, or Ni) alloys: Density functional theory and Monte Carlo simulation

    Physica B Condensed Matter · 2022-12-26

    Khaled Aledealat, Bilal Aladerah, Abdalla A. Obeidat, Mohammad-Khair Qaseer, Abdel‐Monem M. Rawashdeh

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  3. Band gap engineering and optoelectronic properties of all-inorganic Ruddlesden-Popper halide perovskites Cs2B(X1-uYu)4 (B = Pb, Sn; X/Y = Cl, Br, I)

    Materials Science in Semiconductor Processing · 2023-01-09

    Izaz Ul Haq, Gul Rehman, Imad Khan

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  4. First-principles calculations to investigate optical properties of topological semimetal MX compounds (M = Ti, Zr, Hf and X = S, Se, Te)

    Materials Today Communications · 2023-04-13

    Sami Ullah, Aziz Ahmad, Khan Alam, Muhammad Usman, Sikandar Khan, Abdulaziz M. Alanazi, Awatef Salem Balobaid, Firoz Khan

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  5. Effect of Pr3+ substitution on structural, dielectric and energy storage properties of Ba0.1Bi0,9(Ti0.9Zr0.1)0.1Fe0.9O3 ceramic

    Applied Physics A · 2023-06-28

    D. S. A. Khadir, Zied Abdelkafi, Youness Hadouch, N. Abdelmoula, D. Mezzane, Hamadi Khemakhem

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  6. Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

    Journal of Physics and Chemistry of Solids · 2023-07-12

    Dhan Raj Lawati, Hari Krishna Neupane, Dinesh Kumar Chaudhary, Pitamber Shrestha, Rajendra Prasad Adhikari, Leela Pradhan Joshi, Rajendra Parajuli

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  7. Magnetic phase transition and variation in physical properties of Mn2MnB′O6 (B′ = Mo, Sb) via strain engineering

    Materials Today Communications · 2023-08-01

    Akbar Ali, Iftikhar Ahmad, Imad Khan

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  8. Structural, mechanical, electronic, optical and thermodynamic features of lead free oxide perovskites AMnO3 (A=Ca, Sr, Ba): DFT simulation based comparative study

    Physica B Condensed Matter · 2023-08-18

    Md. Atikur Rahman, Wakil Hasan, Md. Zahid Hasan, Ahmad Irfan, Sarah Chaba Mouna, Rukaia Khatun, Md. Abdur Razzaque Sarker, Md. Zahidur Rahaman, Mahmudur Rahman

    Read original paper ↗ ·

  9. Study of curie temperaure, spin polarization, ferromagnetism and transport behavior of Ba2CrXO6 (X = Ta, W, Re, Os) for spintronic

    Journal of Physics and Chemistry of Solids · 2023-10-23

    Ghazanfar Nazir, Qasim Mahmood, Adeela Rehman, Ayman S. Alofi, Hind Mohammed Albalawi, Taharh Zelai, Othman Hakami, Abdulaziz I. Aljameel, N. Safina, El Sayed Yousef

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  10. A DFT study of the structural, magnetic, electronic, mechanical and optical properties of M0.75Cu0.25Fe2O4 (M = Co, Ni, Mg, Mn) ferrites: Optoelectronic applications

    Chinese Journal of Physics · 2023-10-30

    Shahzadi Noreen, Abid Hussain

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  11. First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A = Ba, Mg, and Sr) for energy harvesting applications

    Inorganic Chemistry Communications · 2024-02-01

    Zeesham Abbas, Muhammad Kashif Rasheed, Aminah Alqahtani, Amna Parveen, Muhammad Aslam

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  12. Investigation on optical and magnetic properties of BiFeO3–SmFeO3 solid solution

    Applied Physics A · 2024-02-13

    Chinmaya Kumar Rout, Samita Pattanayak, Dillip Kumar Pattanayak

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  13. Analyzing the physical properties of perovskite oxides CeBO3 (B=Be, Mg) for optoelectronic and thermoelectric applications

    Modern Physics Letters B · 2024-03-12

    Aissani Ali, Besbes Anissa, Djelti Radouan, İlknur Kars Durukan

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  14. Ground state structure and optoelectronic properties of novel quasi-2D layered halide perovskites CsPb2X5 (X= Cl, Br, I) via first principle calculations

    Materials Science in Semiconductor Processing · 2024-03-16

    Izaz Ul Haq, Akbar Ali, Atef F. I. Abdelkader, A. Haj Ismail, Muneerah Amer Alomar, Imad Khan

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  15. Electrifying insights: coulombic influence on optoelectronic behavior of Eu and Gd doped K4SrSi3O9 investigated via first-principles calculations for solar cell innovation

    Optical and Quantum Electronics · 2024-11-03

    Muhammad Aamer, Sikander Azam, Amin Ur Rahman, Muhammad Jawad, Wilayat Khan, Ahmed M. Fallatah, M.H.H. Mahmoud

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  16. Electronic, magnetic and optical properties of (Fe, Mn, Cr) co-doped Janus monolayer SnSSe

    Journal of Physics and Chemistry of Solids · 2024-11-04

    Cheng Qian, Bin Xu, Qinglin Liu, Wenxu Zhao, Qiong Yang, Yusheng Wang, Minglei Zhang, Lin Yi

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  17. Strain-induced effects on the physical properties of rare-earth magnetic oxides RMO3 (R= La, Pr; M = Fe, Mn); via first principles

    Materials Science in Semiconductor Processing · 2024-12-01

    Wasif ur Rehman, Akbar Ali, Sarah Abdullah Alsalhi, Taoufik Saidani, Izaz Ul Haq, Imad Khan

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  18. A systematic study of the NaMnAs half-Heusler compound from bulk to (001) surfaces as promising spintronic materials

    RSC Advances · 2025-01-01

    Chu Viet Ha, Somekeo Keovongsa, Armando Reyes‐Serrato, J. Guerrero-Sánchez, D.M. Hoat

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  19. A comparative study on structural, optical, and magnetic characteristics of BiFeO3-LaFeO3 solid solution

    Ceramics International · 2025-04-25

    Chinmaya Kumar Rout, Dillip Kumar Pattanayak, Samita Pattanayak, Samita Pattanayak, Rajib Biswal, Chhatrapati Parida

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  20. Structural, electronic, and magnetic properties of bulk and (001) surfaces NaFeAs half-Heusler alloy: A first-principles study

    Materials Chemistry and Physics · 2025-05-19

    Chu Viet Ha, Somekeo Keovongsa, Armando Reyes‐Serrato, J. Guerrero-Sánchez, D.M. Hoat

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  21. Effect of strain on the physical properties of Ni2MSbO6 (M = Sc, In)

    Physica B Condensed Matter · 2025-09-05

    Akbar Ali, Taoufik S. Saidani, Kainat Ayaz, Izaz Ul Haq, Atef F. I. Abdelkader, A. Haj Ismail, Nawal Al‐Hoshani, Imad Khan

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  22. First-principles analysis to evaluate the crystal stability, hydrogen storage, mechanical behavior and electronic structure of Mg7XH16 (X=Ti, Mn, Fe)

    International Journal of Hydrogen Energy · 2025-09-22

    Saadi Berri, Çağatay Yamçıçıer

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  23. Ab initio study of electronic, mechanical, magnetic, and thermoelectric characteristics of Na2Nb(Cl/Br)6 for Spintronic and energy applications

    Materials Chemistry and Physics · 2025-11-20

    Murefah mana Al‐Anazy, Ahmad Ayyaz, A. Almeshal, Noura Dawas Alkhaldi, Ali Akremi, Radhakrishnan Anbarasan, Mohd Taukeer Khan, Qasim Mahmood

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