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RESEARCH PAPER · Computational Materials Science · 2023

Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite Mn 3 AlN

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Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite Mn 3 AlNOriginalMagnetic and magnetocaloric effect of Ba 2 FeReO 6 double perovskite: Ab-initio and Monte Carlo studies39Tuning structure, stability and magnetism in vanadium doped zinc sulfide for spintronic applications: Insights from first-principles and Monte Carlo approaches9Magnetic energy product and hysteresis behavior of antiperovskite Mn3AlN: Monte Carlo Simulation23Tailoring the optoelectronic and transport properties of Cs 2 AgSb(Cl,Br) 6 halide double perovskites for thermoelectric and optoelectronic applications46Half-metallic ferromagnetic and optical properties of YScO 3 (Y = Ni, Pd, and Pt) perovskite: A first principles study32First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba 2 FeReO 619The p-type (Mn1.5Co0.5)VAl Heusler alloy with high Curie temperature for spintronics device applications2Enhancing Solar Cell Efficiency: A Comparative Study of Lead-Free Double Halide Perovskites $Rb_{2}CuAsBr_{6}$ and $Rb_{2}TlAsBr_{6}$ using DFT and SLME Methods33Magnetic and electronic properties of double perovskite Sr2CrMoO6 for spintronic applications: insights from first-principles and Monte Carlo approaches22First-principles study of the structural, electronic, optical, and thermoelectric properties of tetragonal K2PdX4 (X = Cl, Br) compounds for energy harvesting28Insight into electronic and magnetic properties of Ba2NiOsO6 double perovskite: A Monte Carlo study and a comparative investigation between TB-mBJ and GGA+U35Exploration of Promising Ferromagnetism and Unravelling Ultralow Lattice Thermal Conductivity in Lead-Free Double Perovskite Halides for Semiconductor Spintronics and Green Technologies2Hysteresis behavior and magnetocaloric effect in MnNiGa 2 full-Heusler alloy31Study of magnetic properties and phase diagrams of the full Heusler Ga2 MnCo alloy25Theoretical investigation of magnetic and magnetocaloric properties of the half-Heusler alloy MnCoBi for magnetic refrigeration applications38Monte Carlo simulation of the magnetic properties of a multilayer mixed-spin system (5/2, 3/2)13Magnetocaloric Effect in the Full‐Heusler Alloy Ga2MnNi for Magnetic Refrigeration: A First‐Principles and Monte Carlo Study19Critical behavior of Ni2MnGa ferromagnetic Heusler alloys21Structural, Electronic, and Magnetic Properties of Ferrimagnetic Double‐Perovskite Ba 2 GdRuO 6 : Density Functional Theory and Monte Carlo Simulation20Probing the structural, electronic, magnetic, and optical properties of Zr(Fe/Mn)Al half-Heusler alloys for optoelectronic applications: A first-principles investigation14Insight into the magnetic properties and magnetocaloric effect of a MBene-like monolayer20The magnetic ordering investigation in the double perovskite Bi 2 FeB ′ O 61Theoretical study of magnetic, magnetocaloric, and hysteresis behavior of the antiperovskite compound Mn3AlN18First principles investigation of electronic, magnetic, optical, and mechanical properties halide double perovskites Cs2CuMoX6 (X = Cl, Br) for sustainable energy applications19Probing the structural, morphological, electronic, and magnetic properties of Co-doped ZnO films grown by magnetron sputtering: A combined experimental, computational, and simulation approach10Mean-Field Study of Magnetic Properties and Magnetocaloric Effect in Iron(III) Nitride-Based Antiperovskite Materials10Computational Insights into the Magnetocaloric Effect and Magnetic Properties of Gd$_3$In Compound for Magnetic Refrigeration Applications21Magnetocaloric effect on Ising modeled single-walled nanotube1Investigation of the Magnetic Properties and Magnetocaloric Effect of ZnFe3C Antiperovskite: Mean-Field Theory8Temperature-dependent valence electron structures and properties of antiperovskite compounds Mn3Ni1-Ag N5DFT and Monte Carlo study of k-Fe3AlC carbide: Unraveling structural, electronic, magnetic, and magnetocaloric properties0Insights into magnetic ordering and magnetocaloric response in La2/3Ca1/3MnO30Dipolar field impact on the magnetocaloric effect of Gd nanoelements0

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  1. Magnetic and magnetocaloric effect of Ba 2 FeReO 6 double perovskite: Ab-initio and Monte Carlo studies

    Vacuum · 2024-03-02

    Hamza Kerrai, A. Zaim, M. Kerouad

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  2. Tuning structure, stability and magnetism in vanadium doped zinc sulfide for spintronic applications: Insights from first-principles and Monte Carlo approaches

    Computational Materials Science · 2024-04-06

    Abdelhamid Ait M’hid, Guojian Li, M. Boughrara, M. Kerouad, Qiang Wang

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  3. Magnetic energy product and hysteresis behavior of antiperovskite Mn3AlN: Monte Carlo Simulation

    Physica Scripta · 2024-05-03

    Hamza Kerrai, A. Zaim, M. Kerouad

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  4. Tailoring the optoelectronic and transport properties of Cs 2 AgSb(Cl,Br) 6 halide double perovskites for thermoelectric and optoelectronic applications

    Vacuum · 2024-05-11

    Hamza Kerrai, A. Zaim, M. Kerouad

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  5. Half-metallic ferromagnetic and optical properties of YScO 3 (Y = Ni, Pd, and Pt) perovskite: A first principles study

    Vacuum · 2024-05-28

    Hamza Kerrai, A. Zaim, M. Kerouad

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  6. First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba 2 FeReO 6

    Physica Scripta · 2024-06-14

    Hamza Kerrai, A. Zaim, M. Kerouad

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  7. The p-type (Mn1.5Co0.5)VAl Heusler alloy with high Curie temperature for spintronics device applications

    Vacuum · 2024-07-02

    R. Chellakumar, T. Stella Deiva Malar, S. Sundaramoorthy, S. K. Saji, Ravichandran Kuppan

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  8. Enhancing Solar Cell Efficiency: A Comparative Study of Lead-Free Double Halide Perovskites $$Rb_{2}CuAsBr_{6}$$ and $$Rb_{2}TlAsBr_{6}$$ using DFT and SLME Methods

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-08-22

    Hmad Fatihi, Mohamed Agouri, Hakima Ouhenou, Hamza Benaali, Abderrahmane Zaghrane, Abderrahman Abbassi, Moha El Idrissi, S. Taj, B. Manaut

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  9. Magnetic and electronic properties of double perovskite Sr2CrMoO6 for spintronic applications: insights from first-principles and Monte Carlo approaches

    Communications in Theoretical Physics · 2024-08-28

    Hamza Kerrai, N Zaim, M. Kerouad, A. Zaim

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  10. First-principles study of the structural, electronic, optical, and thermoelectric properties of tetragonal K2PdX4 (X = Cl, Br) compounds for energy harvesting

    Structural Chemistry · 2024-09-23

    Hamza Kerrai, A. Zaim, M. Kerouad

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  11. Insight into electronic and magnetic properties of Ba2NiOsO6 double perovskite: A Monte Carlo study and a comparative investigation between TB-mBJ and GGA+U

    Computational Materials Science · 2024-09-25

    Hamza Kerrai, Noura Zaim, M. Kerouad, A. Zaim

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  12. Exploration of Promising Ferromagnetism and Unravelling Ultralow Lattice Thermal Conductivity in Lead-Free Double Perovskite Halides for Semiconductor Spintronics and Green Technologies

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-10-07

    Saveer Ahmad Khandy, Majed Y. A. Almashnowi, Hanan A. Althobaiti, Imen Kebaïli

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  13. Hysteresis behavior and magnetocaloric effect in MnNiGa 2 full-Heusler alloy

    Solid State Communications · 2024-10-09

    Hamza Kerrai, Hasnae Saadi, El Mostafa Jalal, M. Kerouad, A. Zaim

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  14. Study of magnetic properties and phase diagrams of the full Heusler Ga2 MnCo alloy

    Applied Physics A · 2024-10-21

    Hamza Kerrai, El Mostafa Jalal, A. Zaim, A. Hasnaoui, M. Kerouad, M. El Bouziani

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  15. Theoretical investigation of magnetic and magnetocaloric properties of the half-Heusler alloy MnCoBi for magnetic refrigeration applications

    Physics Letters A · 2024-10-30

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

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  16. Monte Carlo simulation of the magnetic properties of a multilayer mixed-spin system (5/2, 3/2)

    Vacuum · 2024-11-18

    H. Saadi, A. Alrajhi, El Mostafa Jalal, Ouafa Hachem, M. Madani, M. El Bouziani

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  17. Magnetocaloric Effect in the Full‐Heusler Alloy Ga2MnNi for Magnetic Refrigeration: A First‐Principles and Monte Carlo Study

    physica status solidi (RRL) - Rapid Research Letters · 2024-11-20

    Hamza Kerrai, A. Zaim, M. Kerouad

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  18. Critical behavior of Ni2MnGa ferromagnetic Heusler alloys

    Applied Physics A · 2024-11-23

    H. Saadi, Hamza Kerrai, El Mostafa Jalal, A. Elhani, A. Alrajhi, M. El Bouziani

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  19. Structural, Electronic, and Magnetic Properties of Ferrimagnetic Double‐Perovskite Ba 2 GdRuO 6 : Density Functional Theory and Monte Carlo Simulation

    physica status solidi (RRL) - Rapid Research Letters · 2024-12-15

    Hamza Kerrai, A. Zaim, M. Kerouad

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  20. Probing the structural, electronic, magnetic, and optical properties of Zr(Fe/Mn)Al half-Heusler alloys for optoelectronic applications: A first-principles investigation

    Physics Letters A · 2024-12-18

    H. Saadi, Hamza Kerrai, L. Nait Aouzal, A. Zaim, M. Kerouad, M. El Bouziani

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  21. Insight into the magnetic properties and magnetocaloric effect of a MBene-like monolayer

    Applied Physics A · 2025-01-17

    Si-yu Huang, Bo-wen Xiao, Ji Liang, Sheng Zou, Zi-yi Xu, Wei Wang

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  22. The magnetic ordering investigation in the double perovskite Bi 2 FeB ′ O 6

    Computational Materials Science · 2025-01-24

    Jiafei Pang, Aijie Mao, Tao Xu, Wenyuan Jin, Kuang Xiao-Yu, Takahiro Shimada, Cheng Lü

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  23. Theoretical study of magnetic, magnetocaloric, and hysteresis behavior of the antiperovskite compound Mn3AlN

    Applied Physics A · 2025-02-01

    M. Salama, El Mostafa Jalal, H. Saadi, Hamza Kerrai, N. Hachem, El Bouâzzaoui Choubabi, M. El Bouziani

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  24. First principles investigation of electronic, magnetic, optical, and mechanical properties halide double perovskites Cs2CuMoX6 (X = Cl, Br) for sustainable energy applications

    Materials Science and Engineering B · 2025-02-21

    Nimra Azeem, Muhammad Waqas Iqbal, Abhinav Kumar, Subhash Chandra, Ahmad Ayyaz, Ibad Ur Rehman, Vijayalaxmi K. Mishra, Narmin Arif Ismayilova, Hussein Alrobei

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  25. Probing the structural, morphological, electronic, and magnetic properties of Co-doped ZnO films grown by magnetron sputtering: A combined experimental, computational, and simulation approach

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  26. Mean-Field Study of Magnetic Properties and Magnetocaloric Effect in Iron(III) Nitride-Based Antiperovskite Materials

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  27. Computational Insights into the Magnetocaloric Effect and Magnetic Properties of Gd$$_3$$In Compound for Magnetic Refrigeration Applications

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  28. Magnetocaloric effect on Ising modeled single-walled nanotube

    Journal of Magnetism and Magnetic Materials · 2025-08-23

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  29. Investigation of the Magnetic Properties and Magnetocaloric Effect of ZnFe3C Antiperovskite: Mean-Field Theory

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  30. Temperature-dependent valence electron structures and properties of antiperovskite compounds Mn3Ni1-Ag N

    Physica B Condensed Matter · 2025-10-15

    Haitao Kong, Yongquan Guo, Yu Chen Yao, Wei Liu, Zhenyu Yang

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  31. DFT and Monte Carlo study of k-Fe3AlC carbide: Unraveling structural, electronic, magnetic, and magnetocaloric properties

    Computational Condensed Matter · 2026-04-10

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  32. Insights into magnetic ordering and magnetocaloric response in La2/3Ca1/3MnO3

    Journal of Magnetism and Magnetic Materials · 2026-07-07

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  33. Dipolar field impact on the magnetocaloric effect of Gd nanoelements

    Journal of Magnetism and Magnetic Materials · 2026-07-28

    A. S. Freitas, Ana L. Dantas, A. S. Carriço

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