Article
Chemistry, Physical
Dong Fan, Zhihao Wang, Maoye Yin, Hengshuai Li, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Dong Zhang, Zhi Li, Minghui Zhu
Summary: Armchair X-N-4 nanoribbons (X-AN(4)NRs) and zigzag X-N-4 nanoribbons (X-ZN(4)NRs) were studied using first-principles calculations and molecular dynamics simulations. The results showed that the nanoribbons are thermodynamically stable and different transition metals and edge structures have an impact on their electronic structure. Some nanoribbons exhibit half-metallic properties, which have potential applications in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Neda Nazemi, Farzad Ahmadian, Arash Boochani
Summary: First principles and density functional theory calculations were used to investigate the structural, electronic, and magnetic properties of Heusler compounds O2BaX (X = Na, K, Rb, and Cs) using the FPLAPW method. The results revealed that the ground state of these compounds exhibited an AlCu2Mn-type structure in the ferromagnetic state. The compounds were predicted to be ferromagnetic half-metals in both AlCu2Mn-type and CuHg2Ti-type phases. The study also examined the origin of their half-metallic behavior using electronic density of states (DOSs).
CHEMICAL PHYSICS LETTERS
(2023)
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, Multidisciplinary
Suhail A. Dar, Basharat Want
Summary: A study on the physical characteristics of Cs2KXCl6 (X = Ti and V) halide double perovskites was conducted using Density Functional Theory (DFT) and the WIEN2k simulation code. The stability of these materials in Fm-3 m cubic symmetry was confirmed through structural optimization, tolerance factor, and elastic parameters. The GGA and GGA+mBJ calculations of electronic band structures and density of states showed that these materials exhibit semiconducting properties in the spin down channels. The semiconducting ferromagnetic nature of these Ti- and V-based halide double perovskites was explained using crystal field splitting of d-orbitals.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Yelda Kadioglu
Summary: In this study, a novel monolayer structure of vanadium phosphide (VP) was predicted using first principles approach, showing half-metallic properties and tunable electronic structure, with potential applications in various fields.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Physics, Condensed Matter
Xiao-Ping Wei, Jun-Rui Liu, Xin Zhang, Wen-Li Chang, Xiaoma Tao
Summary: This study investigated the surface effect of the CrLaCoAl (100) surface on its stability, electronic, and magnetic properties by constructing a slab model. The results showed that the AlAl termination had the lowest surface energy and the relaxation of atoms on the termination surface affected the distance and hybridization between atoms, as well as the magnetic moments. Overall, this research provides valuable insights for the preparation of high-polarization CrLaCoAl thin films or multilayers.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
A. Birsan, V Kuncser
Summary: The research efforts in this study focused on implementing Heusler materials into spintronic heterostructures, specifically investigating the half-metallic and magnetic properties of Zr2CrAl ferrimagnetic compound. Theoretical investigations using Density Functional Theory were conducted on different distortions of the inverse-Heusler cubic crystalline structure. The results showed that the compound exhibited half-metallic characteristics for all considered distortions, and the slight variations in unit cell volume did not affect its high spin polarization state. The calculated magnetic moment per formula unit followed the Slater-Pauling rule, and the antiferromagnetic coupling between Zr and Cr atoms was preserved.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Biochemistry & Molecular Biology
Semyon T. Baidak, Alexey V. Lukoyanov
Summary: The electronic and band structures of Gd- and Sb-based intermetallic materials were investigated using theoretical ab initio methods, taking into account the strong electron correlations of Gd-4f electrons. Different electronic properties were found in various compounds, including semimetal, half-metal, semiconductor, and metallic states, as well as topological features. These findings suggest the potential applications of Gd-Sb-based materials in fields such as transport and magnetism.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Ikram Un Nabi Lone, M. Mohamed Sheik Sirajuddeen, S. B. Mohamed, Saubia Khalid
Summary: Based on DFT within GGA and GGA + U approach, this study investigates the structural, electronic, magnetic, optical, and mechanical properties of zinc blende MoX (X = As, Sb, Bi). The research reveals that the compounds exhibit half-metallic ferromagnetism in the ferromagnetic state, in accordance with the Slater-Pauling rule. Additionally, calculations using electronic density of states and band structure predict metallic behavior of the compounds in GGA.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Multidisciplinary Sciences
S. Semboshi, R. Y. Umetsu, Y. Kawahito, H. Akai
Summary: HM-FCFMs are a special class of half-metals that exhibit zero magnetization at zero temperature. This study demonstrates the synthesis and observation of a compound with this characteristic, and highlights its importance in spintronics device applications.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Hirokazu Fujiwara, Kensei Terashima, Junya Otsuki, Nayuta Takemori, Harald O. Jeschke, Takanori Wakita, Yuko Yano, Wataru Hosoda, Noriyuki Kataoka, Atsushi Teruya, Masashi Kakihana, Masato Hedo, Takao Nakama, Koichiro Yaji, Ayumi Harasawa, Kenta Kuroda, Shik Shin, Koji Horiba, Hiroshi Kumigashira, Yuji Muraoka, Takayoshi Yokoya, Yoshichika Onuki
Summary: The spin-dependent band structure of CoS2, a candidate for a half-metallic ferromagnet, was investigated to reevaluate its half-metallicity and electronic correlations. The results suggest that CoS2 is not a perfect half-metal but very close, with anomalously enhanced spin-dependent electron correlation effects near the half-metallic state.
Article
Materials Science, Multidisciplinary
M. Hassan, Muhammad Tahsin, Q. Mahmood, Hind Albalawi, H. H. Somaily, Abeer Mera
Summary: The present work investigates the theoretical properties of Cd0.875TM0.125O (TM = Mn, Fe, Co, Ni) half-metallic ferromagnets using the WIEN2K code. The results are consistent with previous theoretical works, showing half-metallic or frustrated magnetism depending on the TM element. The magnetism is analyzed in terms of hybridization effects, and the control and function of electron spin are explored through calculations of exchange energies and other parameters.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Qiang Yu, Haiming Huang, Wenyu Zhao, Songtao Xue, Rui Tong, Jie Chen, Yonghong Hu, Amel Laref, Shijun Luo
Summary: Based on first-principles calculations, the effects of strain, interlayer modulation, atomic adsorption, and electric field on the electronic structures of a two-dimensional YSi2N4 monolayer are investigated. The results show that the YSi2N4 monolayer is mechanically stable and exhibits half-metallic properties. The study also reveals that the electronic properties of the YSi2N4 monolayer can be controlled by manipulating strain, interlayer distances, adsorbed atoms, and external electric fields.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2024)
Article
Chemistry, Multidisciplinary
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Grigori V. Vazhenin, Junghwan Kim, Hideo Hosono
Summary: This study found that the anti-ReO3-type compound Na3N exhibits metallic nature due to the presence of a crystallographic cavity causing the collapse of the bandgap and the formation of a wide Na 3s conduction band. Na3N is a unique nitride with an electronically active cavity space.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Condensed Matter
Ryan Carlile, Juliana Herran, Shashi Poddar, Eric J. Montgomery, Parashu Kharel, Paul M. Shand, Pavel Lukashev
Summary: In this study, magnetocrystalline anisotropy (MCA) in thin film full Heusler alloy Co2CrAl was investigated using first-principles calculations. It was found that at CrAl atomic surface termination, the material retains 100% spin-polarization and exhibits perpendicular magnetic anisotropy. This result could have implications for potential nano-device applications and further experimental studies on similar materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Engineering, Electrical & Electronic
A. K. Kushwaha, S. P. Mishra, Shivali Chauhan, M. K. Vishwakarma, R. Ahmed, R. Khenata, Bakhtiar Ul Haq, S. Bin Omran
Summary: A computational study on the lattice dynamical, elastic, and thermodynamical properties of GaAs, InAs, and their ternary mixed alloys (Ga1-xInxAs) in the zinc-blende structural phase is presented. The results show that Ga1-xInxAs alloys are mechanically stable for all the studied compositions.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
S. Messekine, T. Seddik, A. Bekhti Siad, M. Baira, R. Khenata, B. Bakhti, A. Bouhemadou, R. Ahmed, S. Bin Omran
Summary: In this study, a comprehensive investigation was conducted on the electronic structure, magnetic behavior, mechanical and optical properties of terbium orthovanadate (TbVO4) using an ab initio computational approach. The results obtained were in good agreement with experimental measurements and revealed the semiconductor nature and antiferromagnetic behavior of TbVO4.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
S. Saad Essaoud, A. Bouhemadou, S. Maabed, S. Bin-Omran, R. Khenata
Summary: Through first principles calculations, the hydrostatic pressure and temperature dependence of the electronic, optical, thermodynamic and thermoelectric properties of CsVO3 were studied. The results show that CsVO3 is a direct bandgap semiconductor, and the bandgap increases with increasing pressure.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Physics, Condensed Matter
Mohamed Khalfa, Said Hadji, Smain Korichi, Hamid Boucherit, Houari Khachai, Rabah Khenata, Bouzid Rahal, Amane Sahli, Saad Bin Omran
Summary: This study investigates the structural, electrical, thermodynamic, and transport features of U3Si2 compound using density functional theory. The results reveal that U3Si2 behaves as a metallic complex and exhibits different thermal properties and electron transport parameters at different temperatures and pressures.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
A. Khireddine, A. Bouhemadou, S. Maabed, S. Bin-Omran, R. Khenata, Y. Al-Douri
Summary: This study reports and discusses the detailed first-principles calculations of the properties of a new Zintl phase dibarium zinc diphosphide (Ba2ZnP2), including structural, elastic, electronic, optical, and thermoelectric properties. The calculated results are in good agreement with experimental data, and the compound shows potential for thermoelectric applications.
SOLID STATE SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Mohammed Alaa Bousahla, Muhammad Faizan, Taieb Seddik, Saad Bin Omran, Houari Khachai, Amel Laref, Rabah Khenata, Sami Znaidia, Imed Boukhris, Shah Haidar Khan
Summary: The optoelectronic properties and high power conversion efficiency of lead halide perovskites make them ideal for solar cell applications, but the toxic nature of lead and the instability of organic cations limit their use. The study explores the potential of A(2)PdBr(6) (A = K, Rb, and Cs) as alternative materials, showing strong optical absorption in the visible region and suggesting their suitability for use in perovskite solar cells and thermoelectric energy devices.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Abdelkader Khouidmi, Fatima Zohra Dahou, Hadj Baltach, Amel Laref, Mohammed El Amine Monir
Summary: This research investigates the physical properties of the double perovskite oxide Ba2GdNbO6 under the effect of octahedral tilting. The study reveals the structural stability and electronic behavior of the compound, with the main contribution to the magnetic moment coming from the Gd ion. The findings also show a structural transition and semiconductor behavior in the material.
PHILOSOPHICAL MAGAZINE
(2023)
Article
Physics, Condensed Matter
A. K. Kushwaha, A. Haddou, S. P. Mishra, Shivali Chauhan, R. Khenata, R. Ahmed, S. Bin Omran, A. Bouhemadou
Summary: In this research, the phonon modes related to the first Brillouin zone center of double perovskites Ba2MgWO6, Ba2ZnWO6, and Ba2CdWO6 are investigated using a theoretical model based on the six parameters bond-bending force constant. Debye temperature, elastic constants, and elastic properties are also evaluated. The results show that the first-neighbor interaction is stronger than the second and third neighbor's interatomic interactions, and the calculated results for frequencies of zone-center phonons and elastic constants agree well with the previously reported results.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Crystallography
Missoum Radjai, Abdelmadjid Bouhemadou, Saad Bin-Omran
Summary: In this study, the pressure dependence of the structural, elastic and thermodynamic properties of ternary AlXY3 (X = B, C) compounds were investigated using the ab initio pseudopotential plane wave method. The results showed that the studied materials have stable mechanical properties with strong elastic anisotropy.
Article
Materials Science, Multidisciplinary
Zohra Bahnes, Mohammed El Amine Monir, Ibtisam. F. Al-Maaitah, Amel Laref, Abdelkarim Bendoukha Reguig, Hadj Baltach, Djazia Nasri
Summary: In this study, the structural, electronic, and magnetic properties of new quaternary Heusler alloys CoX'YP were investigated using the density functional theory (DFT) and full-potential linearised augmented plane waves with local orbitals (FP-LAPW + lo) method. The results show that these alloys have structural stability in the Y-type structure and magnetic stability in the ferromagnetic phase. They exhibit complete half-metallic character in terms of electronic properties, and their magnetic properties obey the Slater-Pauling rule.
PHILOSOPHICAL MAGAZINE
(2023)
Article
Biochemistry & Molecular Biology
Waleed Ahmed, Ali H. Al-Marzouqi, Muhammad Hamza Nazir, Tahir A. Rizvi, Essam Zaneldin, Mushtaq Khan, Muthanna Aziz
Summary: Novel strategies and materials have gained attention due to the current pandemic, high global market competition, and pathogen resistance. There is a need to develop cost-effective, eco-friendly, and biodegradable materials to combat bacteria. Fused filament fabrication (FFF), also known as fused deposition modeling (FDM), is the most effective method to develop these composites.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Construction & Building Technology
Noura Al-Mazrouei, Waleed Ahmed, Ali H. Al-Marzouqi
Summary: The utilization of waste materials like bio-binders and fine aggregates is crucial for environmentally sustainable construction practices. This paper presents experimental findings on the mechanical characteristics of using micro sand silica mixed with okra as a bio-binder. The results show that adding okra significantly affects the mechanical properties, with the best results achieved at a 15% weight ratio of okra to micro sand silica with a particle size of 250 μm.
Review
Multidisciplinary Sciences
Muhammad Hamza Nazir, Ali H. Al-Marzouqi, Waleed Ahmed, Essam Zaneldin
Summary: Natural fibers or their derivatives are being widely used as green fillers or reinforcement materials due to their availability, environmental friendliness, and biodegradability. 3D printing has provided a new approach to the development of natural fiber-based composites and has potential for commercial applications in various fields including automotive, building, and construction industries. Although progress has been made in 3D printing technology, challenges such as material compatibility and cost still need to be addressed to further broaden the applications of 3D printed objects.
Article
Physics, Applied
Mohammed El Amine Monir, Hadj Baltach, Ibtisam F. Al-Maaitah, A. F. Al-Maaitah, Amel Laref
Summary: The structural, electronic and optical properties of Cu2(1-x)Ag2xO alloys were investigated using density functional theory. The compounds were found to be semiconductors based on the equilibrium lattice parameters and electronic structure calculations. Additionally, the optical properties were calculated.
MODERN PHYSICS LETTERS B
(2024)
Article
Construction & Building Technology
Waleed Ahmed, Essam Zaneldin, Amged El Hassan
Summary: This investigation comprehensively examines the integrity and failure characteristics of deteriorated polymeric components produced through Fused Filament Fabrication (FFF) technology. The study focuses on flawed 3D-printed samples, which were purposely designed with a range of crack types, and geometric features that were initially designed through CAD. The results reveal that parts made by the laser process demonstrated less resistance to failure due to disturbing the 3D-printed extruded filament streams, while parts initially produced solely by the 3D printing process showed better resistance to mechanical failure due to the crack-bridging effect.