Article
Physics, Multidisciplinary
Evren G. Ozdemir, Semih Dogruer
Summary: The first-principle calculations of PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys using WIEN2k for GGA and GGA+mBJ methods show different magnetic and band gap properties, in accordance with the Slater-Pauling rule, with stability and ductility confirmed through elastic calculations.
Article
Energy & Fuels
Mazin Sherzad Othman, Mohammad Sadeghi, Nosrat-Ali Vahabzadeh, Arash Boochani, Maliheh Amiri
Summary: This study investigates the effects of hydrogen adsorption on the properties of the CoRhMnSi alloy using density theory calculations. It was found that the alloy retains metallic properties under hydrogen adsorption, maintains stability in thermodynamic conditions, and exhibits high thermoelectric figure of merit values up to 0.99 in the room temperature range.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Chemistry, Physical
A. Gencer, O. Surucu, D. Usanmaz, R. Khenata, A. Candan, G. Surucu
Summary: This study investigates the structural, electronic, magnetic, mechanic, and dynamic properties of TiVFeZ (Z=Al, Si, Ge) equiatomic quaternary Heusler compounds (EQHCs), revealing their potential as materials for spintronic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
Zakaryaa Zarhri, Martin Bladimir Cocom Dzul, Younes Ziat, Luis Felipe Jimenez Torrez, Outmane Oubram, Ousama Ifguis
Summary: This study discusses the optoelectronic behavior and doping concentration variation of F doped ZnO with different phases using FP-LAPW and Wien2k. By comparing ZnO alloy with different structures and applying TB-mBJ method, it is demonstrated that fluorine-doped ZnO exhibits promising optoelectronic properties in the visible light range, making it a potential candidate for optoelectronic applications.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
N. Benaissa, H. Bentour, T. Garmim, Z. El Jouad, A. Louardi, B. Hartiti, M. Monkade, A. El Kenz, A. Benyoussef
Summary: This study investigates the properties of copper oxide (CuO) thin films fabricated using spin-coating and spray pyrolysis techniques. The results show that the CuO films exhibit polycrystalline and monoclinic structures, with better absorbance observed in the spray-coated films and higher electrical conductivity in the spin-coated films. The findings indicate that CuO films are suitable for use as absorbers in thin-film solar cells.
Article
Materials Science, Multidisciplinary
Kripa Dristi Dihingia, Swagata Saikia, N. Yedukondalu, Supriya Saha, G. Narahari Sastry
Summary: MXenes are a rapidly emerging class of two-dimensional materials with outstanding properties that can be tuned by their thickness, composition, and functionalization. This study systematically investigated the structural stability, magnetic properties, and electronic structure of various functionalized MXenes based on double transition metals (DTM). The results revealed a wide range of magnetic ground states and electronic properties, making these materials promising for potential applications in nano-spintronics and electronics.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Aytac Erkisi, Bugra Yildiz, Xiaotian Wang, Mehmet Isik, Yusuf Ozcan, Gokhan Surucu
Summary: This study investigates the electronic and mechanical properties of silver-based chalcogenides with a simple cubic structure using Density Functional Theory. The materials exhibit ferromagnetic behavior, half-metallic characteristics, thermodynamic stability, and mechanical stability, making them suitable for various applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Mathematics
Seok-Zun Song, Mehmet Ali Ozturk, Young-Bae Jun
Summary: This article introduces the concept of MBJ-neutrosophic sets and their application in BCK/BCI-algebras, focusing on the study of commutative ideals in BCI-algebras. It discusses the characteristics and relationships of closed MBJ-neutrosophic ideals and commutative MBJ-neutrosophic ideals, along with the conditions for them to be considered as such. Furthermore, it establishes the characterization and extension properties of a commutative MBJ-neutrosophic ideal.
Article
Physics, Multidisciplinary
Y. Sefir, S. Terkhi, Z. Zitouni, A. Bekhti Siad, T. Seddik, M. A. Benani, T. Lantri, S. Bentata
Summary: The study using density functional theory revealed that the half-Heusler alloy CoTcSn is stable in the ferromagnetic state and exhibits half-metallic properties, making it a promising candidate for spintronic devices. The electronic and magnetic properties, as well as thermodynamic characteristics of CoTcSn were thoroughly investigated, demonstrating its potential in practical applications.
PRAMANA-JOURNAL OF PHYSICS
(2021)
Article
Physics, Applied
Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukerjee, Ekta Jain
Summary: In this study, the properties of the novel d(0) half-Heusler alloy CsBaC were investigated using first-principles calculations. It was found that the alloy is energetically stable and exhibits half-metallic ferromagnetism. The calculated band gaps and half-metallic gaps suggest potential applications in spintronics and solar cells.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Engineering, Electrical & Electronic
Rehan Ullah, Malak Azmat Ali, G. Murtaza, Asif Mahmood, Shahid M. Ramay
Summary: The study explored various properties of europium-based cubic perovskite EuCrO3, including structural, electronic, magnetic, and thermoelectric properties, and confirmed its suitability for spintronics and related applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Fadila Belkharroubi, Mokhtar Bourdim, Ahmed Maizia, Nawal Belmiloud, Friha Khelfaoui, Zakaria Smahi, Keltouma Boudia, Miloud Benchehima, Saliha Azzi, Mohamed Ameri, Y. Al-Douri, Ali Abu Odeh
Summary: The structural, electrical, magnetic, and elastic characteristics of the Mn2OsSn full-Heusler compound were studied using the FP-LAPW method. Different exchange and correlation potentials were calculated, revealing the compound's negative formation energy and potential for indefinite persistence. The compound exhibited a half-metallic feature in its complete Heusler ferromagnetic state and showed metallic ferromagnetic behavior with high polarization in its inverse cubic structure, making it a promising candidate for spintronic applications.
PHILOSOPHICAL MAGAZINE
(2023)
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
Chemistry, Multidisciplinary
A. R. Jafari, S. Davatolhagh, A. Dehghan
Summary: The study explores the structural, magnetic, thermodynamic, and mechanical stability of p(0)-d half-Heusler compounds, identifying some with half-metallic properties. It is found that these compounds are stable in the half-Heusler β-phase and the ferromagnetic state, making them potentially suitable for spintronic applications.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Physics, Condensed Matter
S. Amrani, M. Berber, M. Mebrek
Summary: The study investigated the effect of Ti-doped InSb alloy using first-principles prediction and found that the substitutional doping transformed the properties of InSb compound, showing half-metallic ferromagnetic behavior in some compositions, making them potential candidates for spintronics applications in the future.
CONDENSED MATTER PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Slimane Tab, Abdelkader Boudali, Mohamed Berber, Mohamed Driss Khodja, Omari Lhaj El Hachemi, Hayat Moujri
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2020)
Article
Physics, Multidisciplinary
M. Berber, B. Nour Bouzouira, H. Abid, A. Boudali, H. Moujri
REVISTA MEXICANA DE FISICA
(2020)
Article
Physics, Multidisciplinary
M. Mebrek, M. Berber, B. Doumi, A. Mokaddem
Summary: Using ab-initio calculations, the study on Sc2SiX compounds (X=C, N) reveals that they are energetically stable, mechanically stable, and Sc2SiC is more conductive than Sc2SiN. The electronic properties are controlled by hybrid states and a (p-d) bond stabilizes the structure.
REVISTA MEXICANA DE FISICA
(2021)
Article
Crystallography
Djillali Benziadi, Mohamed Berber, Moued Mebrek, Tarik Ouahrani, Mohammed El Keurti, Abdelkader Boudali
Summary: The research unveils that the interstitial V-doped SrO compound exhibits half-metallic ferromagnetic behavior with a spin polarization of 100% at the Fermi level. Both the SrV0.125O and SrV0.25O alloys show good energy and mechanical stability, as revealed by calculations and analysis.
CRYSTAL RESEARCH AND TECHNOLOGY
(2021)
Article
Physics, Applied
Abdelhak Laroussi, Mohamed Berber, Moued Mebrek, Ali Mir, Keramsi Fouad
Summary: This study investigated the magnetic stability, structural, electronic, elastic, and thermodynamic properties of the Fen+1CdCn (n = 1-3) compounds using density functional theory. The results showed that increasing the stacked layers enhanced the rigid layer mode and metallicity of the compounds, leading to an increase in the total magnetic moment. The study also utilized the quasi-harmonic method to predict thermal properties of the stable compounds.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Physics, Multidisciplinary
L. Taouaf, M. Mebrek, M. Sofiane Bendelhoum, M. Berber
Summary: In this study, the structural, electronic, and elastic properties of a new series of Os2YAl alloys were investigated using DFT and Wien2k code. The results showed that Os2VAl was more stable and harder than Os2ScAl and Os2TiAl, and all three alloys were metallic. This study is important for understanding the physical properties of these alloys.
REVISTA MEXICANA DE FISICA
(2022)
Article
Physics, Applied
Moued Mebrek, Mohamed Berber
Summary: The all-Heusler Pd2CrGe alloy was studied regarding its structural, elastic, electronic, magnetic, and thermodynamic properties using density functional theory. The results showed that it is more stable in the Cu2MnAl structure and has ferromagnetic behavior. The alloy demonstrated metallic behavior with mainly occupied Pd-4d and Cr-3d electron states near the Fermi level.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2023)
Article
Crystallography
Aouali Kerbouche, Moued Mebrek, Mustapha Zemouli, Mohamed Berber, Zeggai Souar, Yassine Benallou, Mohammed Elkeurti
Summary: In this study, the structural, electronic, elastic, optical, and magnetic properties of Sr0.875Mn0.125O in different phases were investigated using first-principle methods. The materials were found to be thermodynamically and mechanically stable, and exhibited half-metallic ferromagnetic behavior, making them suitable for spintronics and ultraviolet spectroscopy applications.
CRYSTAL RESEARCH AND TECHNOLOGY
(2023)
Article
Physics, Applied
Moued Mebrek, Baghdad Medjahed, Mostefa Zemouli, Benabdellah Benyamina, Mohamed Berber, Djillali Benziadi, Samir Amrani
Summary: In this study, the magnetic stability, structural, elastic and electronic properties of Ir2FeAl compound in its regular phase were investigated using density functional theory. It was found that the ferromagnetic state of this compound is more stable than the nonmagnetic state, as confirmed by cohesive energy calculations. The elastic constants and mechanical stability criterion further supported the stability. The band structure and densities of states revealed a semi-metallic behavior, and the ferromagnetic performance was confirmed by the total magnetic moment.
Article
Physics, Multidisciplinary
Moued Mebrek, Mostefa Zemouli, Mohamed Berber
Summary: In this study, first-principle methods based on density functional theory were used to investigate the structural, elastic, and electronic properties of MAX phases M2CdC with M = (Sc, V, and Nb). The calculation of formation energies indicates that these compounds are thermodynamically stable in the hexagonal MAX phase, which is supported by the elastic constants and mechanical stability criterion. The electron band structures and density of states suggest that the chemical bonding in these compounds is a combination of covalent, ionic, and metallic nature. The hybrid states M-d, Cd-p, and C-p, as well as the (p-d) bonding, play a crucial role in determining the electronic properties. Furthermore, Fermi surface characteristics were studied for the first time. Based on the total energy, it is concluded that the compressibility modulus decreases and the hexagonal structure is stabilized with the increase of Sc-V and Nb, leading to enhanced metal support.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
F. Keramsi, M. Berber, M. Mebrek, A. Mir
Summary: In this study, the properties of new Max phase's class Mn2SiC1, Mn3SiC2, and Mn4SiC3 were investigated using density functional theory. The compounds were found to be thermodynamically stable, with a preference for ferromagnetic configuration over non-magnetic configuration. The materials exhibit metallic nature due to the dominance of Mn-3d states at the Fermi level. Additionally, the presence of 3p electrons in silicon elements significantly affects the covalent and ionic properties of the bonds in these compounds.
INDIAN JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
H. Moujri, M. Berber, M. Mebrek, A. Boudali, T. Ouahrani
Summary: This study utilized DFT spin-polarized calculations to accurately predict the structural, electronic, and magnetic properties of two new quaternary Heusler alloys, PdCoMnGa and PdCoMnAl, confirming their half-metallic behavior.
INDIAN JOURNAL OF PHYSICS
(2022)
Article
Physics, Condensed Matter
S. Amrani, M. Berber, M. Mebrek
Summary: The study investigated the effect of Ti-doped InSb alloy using first-principles prediction and found that the substitutional doping transformed the properties of InSb compound, showing half-metallic ferromagnetic behavior in some compositions, making them potential candidates for spintronics applications in the future.
CONDENSED MATTER PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
M. Boutaleb, M. Hsini, M. Zemouli, M. Berber, A. Tadjer
Summary: The study shows that ternary alloys of zinc-blende boron phosphide doped with chromium have metallic properties and may be used in LEDs, while the ternary materials of Al1-xCrxP exhibit half-metallicity behavior and have various applications in spintronic science. The difference in the nature of the chemical bonds between boron cations and phosphorus anions contributes to the unique properties of B1-xCrxP compounds.
INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING
(2021)
