Article
Materials Science, Multidisciplinary
Gaber A. M. Mersal, Huda Alkhaldi, Ghulam M. Mustafa, Q. Mahmood, Abeer Mera, S. Bouzgarrou, Ali Badawi, Abdallah A. Shaltout, Johan Boman, Mohammed A. Amin
Summary: The control of spin degree of freedom in electronics opens new possibilities for manipulating, transferring, and storing data at faster speeds. This study comprehensively addresses the structural, electronic, and magnetic characteristics of BaCr2X4 (X = S, Se, Te) spinels. It is found that more energy is released in ferromagnetic states than in antiferromagnetic states, and the formation energy verifies the thermal stability in the ferromagnetic states. The Curie temperature and spin polarization density for room temperature ferromagnetism have been reported. The nature of ferromagnetism is illustrated in detail by examining band structures, density of states, hybridization, double exchange mechanism, crystal field energy, exchange energies, and exchange constants. The transfer of magnetic moment from Cr sites to other nonmagnetic sites (Ba, X) is also discussed.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Engineering, Electrical & Electronic
Malika Hachemaoui, Mohamed Meskine, Allel Mokaddem, Bendouma Doumi, Yesim Mogulkoc, Abdelkader Tadjer
Summary: The electronic properties, half-metallic ferromagnetism, and exchange splitting in Ba1-xTixO compound based on titanium (Ti)-doped BaO at concentration x = 0.125 were determined using first principle methods. The Ba0.875Ti0.125O compound was found to be a true half-metallic ferromagnetic material with 100% spin polarization and a half-metallic gap of 0.803 eV, suggesting its potential application in spintronics.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Chemistry, Physical
Tahani H. Flemban, Taharh Zelai, Q. Mahmood, Assa Aravindh Sasikala Devi, M. Sajjad, M. H. Alhossainy, H. H. Somaily, Abeer Mera, Sarah Alharthi, Mohammed A. Amin
Summary: The study comprehensively investigated the structural, electronic, magnetic, and thermal transport properties of cubic double perovskites Rb(2)Z(Cl/Br)(6) (Z = Ta, W, Re), exploring phenomena such as half metallic ferromagnetism, spin polarization, and thermal transport.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Fei Wang, Yaling Zhang, Wenjia Yang, Jingjing Zhang, Huisheng Zhang, Xiaohong Xu
Summary: Researchers have discovered that doping alkali metals can preserve the ferromagnetism of CrCl3 monolayer and enhance its Curie temperature. By doping Na and K, a phase transition from semiconducting to Dirac half-metallic state is achieved, with linear Dirac dispersion originating from the honeycomb lattice formed by Cr atoms. Remarkably, Na and K doped CrCl3 exhibit quantum anomalous Hall effect (QAHE) with Chern number C = 1, while Li-doped CrCl3 exhibits high Chern number QAHE with C = -2. These findings offer a theoretical guideline for realizing 2D topological half-metallic state and hold promise for future applications.
Article
Chemistry, Physical
Qasim Mahmood, Ghazanfar Nazir, Sonia Bouzgarrou, M. S. Rashid, Eman Algrafy, Sarah Alharthi, Mohammed A. Amin, Adeela Rehman, Abeer Mera, H. H. Hegazy
Summary: This study delves into the magnetic and thermoelectric properties of K(2)MZ(6) compounds through quantum simulations, revealing that lower energy corresponds to ferromagnetic states. The structural stability of the ferromagnetic state is confirmed using a tolerance factor and Curie temperature. Furthermore, analysis of band structures and density of states helps categorize the half metallic ferromagnetism, with a detailed explanation through p-d hybridization, exchange energies, and double-exchange model.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Syed Awais Rouf, Hind Albalawi, Taharh Zelai, Othman Hakami, Nessrin A. Kattan, Samah Al-Qaisi, S. Bouzgarrou, Muhammad Younas, Khaild I. Hussein, Q. Mahmood
Summary: In this study, the electronic, magnetic, and thermoelectric characteristics of SrX2S4 (X = Mn, Fe, Co) were systematically computed, with focus on its stability in ferromagnetic states, band structures, and thermoelectric performance. The results confirmed half-metallic ferromagnetism in the material, attributed to the spin of electrons rather than clusters of transition metals. The effect of thermoelectric parameters on spin functionality of electrons was also discussed to enhance device reliability, with power factor reported in the temperature range of 100-500 K.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Applied
Surbhi Ramawat, Sumit Kukreti, Abhijeet J. J. Kale, Rajeev Dutt, Aparna Chakrabarti, Ambesh Dixit
Summary: Cs2KMnCl6 is a stable 3d half-metal with high magnetic moment and ferromagnetic properties at high temperatures, as well as 100% spin polarization and high-speed conduction electrons, making it a promising candidate for spintronics.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
D. Saikia, Sugam Parnami, J. P. Borah
Summary: In this study, the magnetic properties of Co doped CdS were investigated by using first principle calculations. It was found that Co doped CdS exhibits different magnetic behaviors at different concentrations, with ferromagnetic ordering at lower concentrations and antiferromagnetic interactions dominating at higher concentrations. The electronic structure shows the half metallic character with 100% spin polarization. The significant p-d hybridization between Co d states and S p states indicates the Co induced ferromagnetism in CdS. Additionally, the smaller formation energy suggests the superior stability and easy experimental fabrication of Co doped CdS.
Article
Chemistry, Multidisciplinary
Yue Wang, Jiawei Jiang, Wenbo Mi
Summary: This study investigated the electronic and magnetic properties of 2D heterotriangulene-based manganese organic frameworks using first-principles calculations. The results show that some of these materials exhibit bipolar magnetic semiconductor and semiconductor properties, along with good ductility and stability.
Article
Materials Science, Multidisciplinary
H. Banerjee, P. Barone, S. Picozzi
Summary: The research focused on the magnetic properties of CdOHCl material, revealing p-band magnetism in both its bulk and monolayer phases through hole-doping, and proposed inducing magnetism in single-layer and double-layer CdOHCl through electrostatic doping.
Article
Physics, Applied
Qiuyue Ma, Wenhui Wan, Yingmei Li, Yong Liu
Summary: Based on density functional theory, Janus Mn2AsSb and Mn2PSb monolayers are predicted to be 2D intrinsic ferromagnetic half-metals, exhibiting promising electronic and magnetic properties for 2D spintronic devices.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Qingqing Chen, Xiaohong Zheng, Peng Jiang, Yan-Hong Zhou, Lei Zhang, Zhi Zeng
Summary: This study investigates the electronic and magnetic properties of bilayer LaBr2 based on density functional theory calculations, and discovers a polarity-tunable half-metallicity can be achieved by applying a vertical electric field. The spin polarity of the half-metallicity can be tuned by reversing the electric field direction.
Article
Chemistry, Multidisciplinary
Xiaojing Bai, Yuanbin Xue, Kan Luo, Ke Chen, Qing Huang, Xian-Hu Zha, Shiyu Du
Summary: This study theoretically explores the electronic properties of lanthanide-based MXenes, revealing that most of the fluorine-and hydroxyl-terminated MXenes are half-metals. Additionally, Gd2CT2 exhibits properties of magnetic semiconductors, while Tm2C(OH)(2) has the lowest work function of 1.46 eV among all the hydroxyl-terminated MXenes. These findings suggest potential applications of lanthanide-based MXenes in spintronics, information storage, near-infrared detectors, field effect transistors, and field emitter cathodes.
Article
Chemistry, Multidisciplinary
Xiaojing Bai, Yuanbin Xue, Kan Luo, Ke Chen, Qing Huang, Xian-Hu Zha, Shiyu Du
Summary: As a large family of two-dimensional materials, MXenes have attracted intensive attention in recent years. In this study, the researchers expanded the M elements of MXenes to the lanthanide series and investigated the electronic properties of lanthanide-based MXenes. The results suggest that lanthanide-based MXenes could have potential applications in spintronics and information storage, among others.
Article
Chemistry, Physical
Mohsen Al-Qhtani, Ghulam M. Mustafa, Nasheeta Mazhar, Sonia Bouzgarrou, Qasim Mahmood, Abeer Mera, Zaki I. Zaki, Nasser Y. Mostafa, Saad H. Alotaibi, Mohammed A. Amin
Summary: The structural stability, Curie temperature, spin polarization, half magnetic ferromagnetism, and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides were studied using density functional theory (DFT). The results revealed that ZnCr2Se4 has the highest Curie temperature, Ti, V, and Cr spinels exhibit half metallic ferromagnetic behavior, and ZnTi2Se4 has the highest power factor.
Article
Physics, Applied
C. Zouaneb, F. Dahmane, T. Seddik, R. Khenata, A. Bouhemadou, Shah Khalid, H. Meradji, V Srivastava, Sikander Azam, S. Bin Omran
Summary: First-principle calculations based on density functional theory were used to study the properties of Y(2)MnZ (Z = Al, Ga, In) compounds, showing that they exhibit half-metallic behavior in the Hg2CuTi-type structure with spin polarization. The calculated magnetic moment values match well with the predictions from the Slater-Pauling rule, indicating potential for applications in spintronics.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Materials Science, Multidisciplinary
Imene Assaf, Mohammed Belkheir, Allel Mokaddem, Bendouma Doumi, Ahmed Boutaous
Summary: This article compares the effect of fiber-matrix interface damage on the behavior of thermosetting and thermoplastic composites by carrying out a comparative study on two types of matrices. The results obtained through genetic modeling and nonlinear acoustic technique are in good agreement with the real behavior of the materials studied. Statistical analysis confirms the correlation between the results obtained by the two techniques. The experimental work also shows that the use of natural fibers greatly improves the mechanical properties of composite materials.
MATERIALS SCIENCE-MEDZIAGOTYRA
(2022)
Article
Polymer Science
Naima Kaouche, Moued Mebrek, Allel Mokaddem, Bendouma Doumi, Mohammed Belkheir, Ahmed Boutaous
Summary: The study found that the fiber-matrix interface damage of the hemp/PHA biocomposite material is the lowest compared to other biocomposite materials glass/PHA, jute/PHA, and carbon/PHA. This finding aligns with previous research indicating that natural reinforcements significantly improve the properties of composite materials and have a low environmental impact. No published research has been reported on the study of fiber-matrix interface damage of biocomposite materials based on PHAs and carbon, glass, jute, and hemp fibers for potential textile applications, packaging, and other interesting areas.
Article
Materials Science, Multidisciplinary
M. Benyoussef, T. Mura, S. Saitzek, F. Azrour, J-F Blach, A. Lahmar, Y. Gagou, M. El Marssi, A. Sayede, M. Jouiad
Summary: Nanostructured BaTi1-xSnxO3 materials were successfully synthesized and characterized. The addition of Sn was found to alter the symmetry and Curie temperature of the material. Indirect electrocaloric properties and energy storage performances were determined through ferroelectric hysteresis loops. Sn doping in BT was found to improve the energy efficiency of the material.
CURRENT APPLIED PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Mohamed Lazizi, Mohamed Mokhtari, Abdelghani Haddou, Fethallah Dahmane, Djilali Amari, Noureddine Zekri, Souraya Goumri-Said, Rabah Khenata, S. Bin Omran
Summary: This study investigates the structural, electronic, magnetic, and mechanical properties of full-Heusler alloys and their quaternary compounds using the full potential linearized augmented plane waves (FP-LAPW) approach. The results show that these materials exhibit half-metallic behavior and agree with the Slater Pauling rule for magnetic moments. Additionally, they display mechanical stability under the mechanical stability criterion. These findings provide valuable insights for synthesizing promising materials for future spintronic applications.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
M. Lazizi, M. Harmel, M. Mokhtari, F. Dahmane, R. Khenata, N. Badi, A. Bouhemadou, T. Seddik, H. Khachai, S. Bin Omran
Summary: The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation. CoFeGe exhibits a half-metallic character, while NiFeGe and CrFeGe are metallic. The magnetic moment mainly originates from the Fe atoms. The equilibrium volume at different temperatures, heat capacity, and elastic constants are calculated.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Mohamed Lazizi, Mahfoud Mohamed, Mohamed Mokhtari, Fethallah Dahmane, Rabah Khenata, Noureddine Zekri
Summary: The structural, electronic, and magnetic properties of a new series CoRhZrZ quaternary Heusler were investigated theoretically, showing stability in the ferromagnetic phase and a large half-metallic band gap. This material exhibits high thermal stability and has wide applications in various sectors, especially those requiring high thermal stability.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
S. Zeffane, A. Haddou, M. Mokhtari, D. Amari, F. Dahmane, R. Khenata, R. Ahmed, S. Bin Omran, Abdeazim M. Mebed, Muhammad Mushtaq
Summary: In this study, the pressure effects on the structural, electronic, and magnetic properties of Mn(2)YAN Heusler alloys were investigated using a state-of-the-art first-principles computational approach. The results showed that the compounds exhibited half-metallic behavior under pressure.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Djilali Amari, Mohamed Mokhtari, Fethallah Dahmane, Ghlamallah Benabdellah
Summary: Based on the density functional theory, the lanthanum-based LaXTiSi (X= Co, Rh, Ir) quaternary Heusler alloys with stable Y-type (III) structure and half-metallic behavior have been investigated.
EMERGENT MATERIALS
(2023)
Article
Physics, Applied
H. Mokhtari, L. Boumia, M. Mokhtari, F. Dahmane, D. Mansour, R. Khenata
Summary: The structural, half-metallic, and elastic characteristics of XZrAs (X = Cr, Mn, and V) half-Heusler compounds were calculated using the WIEN2k code. The type 1 arrangement in ferromagnetic phases is the most stable. The spin-up electrons of XZrAs (X = Cr, Mn) half-Heusler compounds in the type III structure are semiconducting, while the spin-down electrons are metallic. The VZrAs compound exhibits metallic characteristics in both type I and type III structures. XZrAs (X = Cr, Mn, and V) half-Heusler compounds are elastically stable and ductile. Half-metal ferromagnetic materials were produced from XZrAs (X = Cr, Mn) half-Heusler compounds with specific magnetic moments.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2023)
Article
Chemistry, Medicinal
Mehdi Oubahmane, Ismail Hdoufane, Christelle Delaite, Adlane Sayede, Driss Cherqaoui, Achraf El Allali
Summary: A QSAR study was conducted to design molecules with higher inhibitory activity against SARS-CoV-2 Mpro. Molecular docking analysis, molecular dynamics simulations, and ADMET analysis were used to validate the potential of the designed molecules as effective drugs against SARS-CoV-2.
Article
Materials Science, Multidisciplinary
Nadia Benhalima, Friha Khelfaoui, Fatima Yahia Cherif, Zohra Douaa Benyahlou, Nour El Houda Daho, Nourdine Boukabcha, Oumria Kourat, Abdelkader Chouaih, Bendouma Doumi, Adlane Sayede
Summary: The linear and nonlinear optical properties of 3,5-dinitrobenzoic acid and some benzamide derivatives were investigated using density functional theory. The molecules were optimized and their first-order hyperpolarizability was calculated, indicating their potential as future attractive NLO materials. The presence of intermolecular interactions was confirmed by topological analysis, and the effects of different solvents on the molecular structure and NLO properties were also studied. Additionally, a molecular docking study was conducted to explore the structure-activity relationship.
INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Blandine Fontaine, Youssef Benrkia, Jean-Francois Blach, Christian Mathieu, Pascal Roussel, Ahmad I. Ayesh, Adlane Sayede, Sebastien Saitzek
Summary: Two polymorphic phases (alpha- and beta-Cu2V2O7) of copper pyrovanadate were synthesized and the mechanisms of phase transitions were studied using TGA and DSC. High temperature X-ray diffraction revealed negative thermal expansion coefficients of the lattice parameters. The optimal conditions for producing dense thin films were determined using thermogravimetric analysis and differential scanning calorimetry. The thin films exhibited a beta-Cu2V2O7 polycrystalline phase and showed absorption in the visible range, making them suitable for use as photoanodes.
Article
Physics, Multidisciplinary
M. Lazizi, M. Mokhtari, F. Dahmane, M. Mahfoud, G. Benabdellah, F. S. Maddouri, R. Khanata, N. Zekri
Summary: In this study, the structural, magnetic, electronic, and thermoelectrical properties of full Heusler compounds CoXZeGe (X = Rh, Ru) were investigated for the first time. The investigation utilized both the Generalized Gradient Approximation (GGA) and the Modified Becke-Johnson (mBJ) approximation. The compounds crystallized in the Cu2MnAl prototype and exhibited a ferromagnetic phase. The calculated magnetic moments were determined to be 1 mu(B) for CoRuZeGe and 2 mu(B) for CoRhZeGe. Furthermore, the compounds displayed a half metallic behavior with full spin polarization, making them excellent candidates for spintronic applications. The thermoelectric properties, including the Seebeck coefficient (S), electronic thermal conductivity (kappa(e)/tau), power factor, and figure of merit (ZT), were also extensively studied and discussed. Overall, these investigated compounds were identified as potential materials for high technological applications.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
Meryem Hamli, Djillali Bensaid, Noureddine Bouzouira, Mohammed Dine el Hannani, Yahia Azzaz, Bendouma Doumi
Summary: The additional valence electron of the transition metal at Wyckoff position 4 a in the full Heusler Mn(2)PtZ(Z=VandCo) compound affects its electronic structure, magnetic properties, and structural stability. The compound shows promising magnetic characteristics and half-metallic behavior, making it a candidate for future spin-FETs and nonvolatile magnetic memory devices.
INDIAN JOURNAL OF PHYSICS
(2022)