Article
Physics, Applied
Zainab Mualla, Mohammed S. Abu-Jafar, Ahmed Bassalat, Hadil Abualrob, Ahmad A. Mousa, Mumtaz Manzoor, R. Sharma, R. Khenata, Mahmoud Farout
Summary: This study extensively investigates the structural, mechanical, and electronic properties of rubidium iodide (RbI) using the generalized gradient approximation (GGA) and the full-potential linearized augmented plane wave (FP-LAPW) approach. The findings reveal a strong relationship between the material's physical properties and the conclusions drawn from theoretical and experimental studies, with the rock salt (RS) form being identified as RbI's ground state.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Physical
M. Y. Raia, R. Masrour, A. Jabar, A. Rezzouk, M. Hamedoun, A. Hourmatallah, N. Benzakour, K. Bouslykhane, J. Kharbach
Summary: In this study, the structural, electronic, magnetic, thermoelectric, optical, elastic, and thermal properties of Co2Mn1-xTixGe were investigated using the first-principles method. The compounds were found to be perfect half-metallic ferromagnets, and the mechanical stability was influenced by the composition.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Physics, Applied
Amina Touia, Maroua Benkhaled, Chaima Khobzaoui, Meriem Fodil
Summary: The detailed theoretical study of Half-Heusler TaIrSn alloy using different density functional theory methods revealed its structural, electronic, optical, and thermodynamic properties. The alloy was found to have semiconductor character, and its optical and thermodynamic properties were successfully investigated.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2021)
Article
Crystallography
Abdeldjalil Arroussi, Mohamed Ghezali, Abdelbasset Baida, Belkacem Mahfoud, Benameur Amiri
Summary: MgF2, a transparent compound for UV applications, was studied using the FLAPW method with WC-GGA and modified Becke-Johnson potentials. The structural, optical, electronic, and elastic properties of MgF2 compounds in three phases were found to be remarkably similar at all levels, showing agreement with the literature.
Article
Materials Science, Multidisciplinary
Bimal Debnath, Debankita Ghosh, Manish Debbarma, Sayantika Chanda, Subhendu Das, Rahul Bhattacharjee, Surya Chattopadhyaya
Summary: The structural and optoelectronic properties of wurtzite BexMg1-xS ternary alloys have been studied for the first time, revealing changes in lattice constants, band gaps, and electronic transport properties with increasing Beryllium composition. Additionally, optical anisotropy and electronic excitations have been observed in the specimens, indicating potential for applications in optoelectronic devices.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Kunal Labar, A. Shankar, Ranjan Sharma
Summary: This study presents a comparison of the properties of a new equiatomic quaternary Heusler alloy PtRuTiZ (Z = Al and Si) under the GGA and GGA + U schemes, and explores its potential as a half-metallic material for spintronic devices. These alloys, which have the LiMgPdSn (Y-type) structure with the space group F-43 m, are thermodynamically and mechanically stable. The electronic properties suggest that these materials exhibit half-metallicity under the GGA + U scheme, with a half-metallic gap of 0.07 eV and 0.1 eV for PtRuTiAl and PtRuTiSi, respectively, indicating their suitability for power electronic applications. PtRuTiSi is found to be more rigid and stiffer than PtRuTiAl, and their magnetic properties follow the Slater - Pauling rule of MT = ZT - 24 under the GGA + U scheme. The broader range of pressure over which PtRuTiSi (-1 GPa to 14 GPa) retains its half-metallic behavior, compared to PtRuTiAl (-3 GPa to 4 GPa), may be related to their bulk modulus.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Fatima Sofrani, Keltouma Boudia, Abderrahmane Cheriet, Akram Alhussiene, Linda Aissani
Summary: Using density functional theory (DFT), the properties of VMSb (M = Pd, Pt) half-Heusler compounds were studied, including structural parameters, electronic properties, magnetic properties, and elastic properties. The calculations were performed using the FP-LAPW method with the WC-GGA approximation. The results showed that VMSb (M = Pd, Pt) compounds exhibit half-metallic ferromagnetism and have potential applications in spintronic devices.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
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
Physics, Applied
Ali Bentouaf
Summary: This study explores the magnetic, elastic, thermic, and thermoelectric properties of ternary full-Heusler alloys Ru(2)VZ (Z = Ge and Sb) in L2(1) structure using ab initio calculations. The compounds exhibit half-metallic behavior and are found to be mechanically stable. The results suggest these compounds are promising candidates for spintronic devices.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2021)
Article
Physics, Condensed Matter
Sayantika Chanda, Manish Debbarma, Debankita Ghosh, Bimal Debnath, Surya Chattopadhyaya
Summary: In this study, structural, mechanical, electronic, and optical properties of zinc blende Cd1-x-yZnxHgyTe quaternary alloys and related compounds were calculated using the DFT method. The results show that all specimens are mechanically stable, with electrons playing a dominant role in carrier transport, and differences exist in the optical properties of different alloys.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Benaissa Nour-eddine, F. Belkharroubi, I. Ameri, L. F. Blaha, Benaissa Abdelghani, Drici Lamia, M. Bourdim, A. Tebboune, M. N. Belkaid, M. Ameri, B. Fassi, S. Driz, Y. Al-Douri, A. F. Abd El-Rehim, A. Bouhemadou
Summary: First-principles calculations have been conducted to investigate the structural, elastic, electronic, and magnetic properties of full-Heusler alloys Ir2HfB, Ir2HfAl, and Ir2HfGa. The results show that these alloys have stable cubic AlCu2Mn-type structures in a ferromagnetic state and exhibit metallic behavior. Additionally, the consideration of strong electronic correlation improves the band gap width, resulting in half-metallic behavior for Ir2HfAl and Ir2HfGa alloys and near half-metallic behavior for Ir2HfB.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Samira Belkhouane, Ali Bentouaf, Habib Rached, Zahira Amel Bouyakoub
Summary: This study investigates the electronic structure and properties of PrCo2 and PrFe2 compounds using density functional calculations, finding good agreement with experimental data. The role of correlated electrons in accurately describing these compounds is highlighted through analysis of band structures and density of states. This is the first study to use the GGA + U approach for these binary Laves phases compounds.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
B. O. Alsobhi
Summary: The spin-polarized full-potential linearized augmented plane wave (FP-LAPW) approach based on density functional theory (DFT) was used to investigate the multifunctional properties of aluminate perovskite compounds . The results show that XAlO3 compounds are most stable in their ferromagnetic (FM) form and have good mechanical and thermal stability. Furthermore, the study reveals the presence of half metallic (HM) ferromagnetism in CeAlO3 and NdAlO3, as well as semiconductor behavior in GdAlO3.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
S. Touam, N. Mounis, A. Boumaza, S. Ghemid, H. Meradji, R. Khenata, S. Bin Omran, N. Badi, A. Kushwaha
Summary: In this study, the structural, electronic, elastic, and optical properties of GaPxBi1-x ternary alloys were investigated using ab initio calculations. The results showed good agreement with existing theoretical and experimental data. The dependence of these properties on composition was also analyzed.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Materials Science, Multidisciplinary
Imane Koriba, Brahim Lagoun, Abderrahmane Cheriet, Abdenacer Guibadj, Soraya Belhadj, Anfel Ameur, Linda Aissani, Akram Alhussein
Summary: The structural, magnetic, electronic, optical and mechanical properties of lanthanum chromite LaCrO3 in different phases were investigated using density functional theory. The results showed that LaCrO3 was stable in specific antiferromagnetic states, with a wide band gap in good agreement with experimental values. The dielectric functions, optical properties and elastic properties were also calculated, and the average sound velocity and Debye temperatures of LaCrO3 were evaluated.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
R. Al-Amer, W. Khan, A. Laref, H. R. AlQahtani, G. Murtaza, Q. Mahmood, Fridolin Tchangnwa Nya, Shahariar Chowdhury, Mohammed El Amine Monir, Eman A. Alghamdi, H. M. Huang, Y. C. Xiong, J. T. Yang
Summary: In this study, the effects of compositional doping of Hf on the physical characteristics of the SrFBiS2 compound were investigated. It was found that Hf doping leads to a metallic character and the emergence of a viable superconducting state. The band structures and Fermi surface topologies vary significantly with the concentration of Hf, and optical anisotropy decreases with Hf doping.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Engineering, Chemical
Bilong Chen, Mahmood Qaisar, Jinghong Xiao, Wen Li, Jinye Li, Jing Cai
Summary: Simultaneous sulfide and nitrite removal process (SSNIR) is a robust and potentially practical autotrophic denitrification biotechnology for saline or hypersaline wastewater treatment. This study investigated the feasibility of SSNIR in treating saline or hypersaline wastewater, evaluated the toxicological effects of substrate and salinity on denitrification and sulfide removal performance, and determined the type of combined toxicity of substrate and salinity to SSNIR.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Energy & Fuels
Arif Khan, Fozia Shaheen, Muhammad Roman, Riaz Ahmad, Khurram Mehboob, Muhammad Hammad Aziz
Summary: Designing controllable structures and versatile nano-geometries for potential metal-organic framework (MOF) electrode materials is crucial for future electro-chemical energy storage systems. Among hydrothermally synthesized materials, the Ni/CoMOF exhibits excellent electrochemical performance, achieving high capacity, remarkable rate capability, and excellent cyclic durability. Furthermore, the Ni/CoMOF is used as a positive electrode material in a supercapattery device coupled with rGO, showing favorable energy storage features and increased energy density.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Biotechnology & Applied Microbiology
Jing Cai, Mahmood Qaisar, Bilong Chen, Kaiquan Wang, Ruyi Wang, Juqing Lou
Summary: The roles of suspended and fixed sludge in substrate transformations were investigated in a microbial fuel cell (MFC) with a progressively decreasing suspended sludge at a fixed nitrate concentration. The fixed sludge at the electrode showed greater contributions compared to the suspended sludge. Electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) analysis demonstrated that the suspended sludge improved electron transport capacity and reduced internal resistance. The best electricity generation performance was achieved using only fixed sludge at the electrode.
BIOCHEMICAL ENGINEERING JOURNAL
(2023)
Article
Green & Sustainable Science & Technology
Madiha Tariq, Jin Wang, Shama Sehar, Zulfiqar Ahmad Bhatti, Adeel Jalal Malik, Bibi Saima Zeb, Shahida Shaheen, Qaisar Mahmood
Summary: The present research investigates the effect of tetracycline, a highly toxic and broad-spectrum bacteriostatic antibiotic pollutant, on the operational efficacy of a microbial fuel cell (MFC) in terms of nutrient and pollutants removal. The results show that the removal efficiency of the MFC increases with an increase in tetracycline concentration. The maximum removal efficiency, voltage production, power density, and current density are achieved at 25 mg L-1 of tetracycline. Furthermore, the study also examines the influence of tetracycline as a co-substrate, revealing that the removal efficiency and voltage output of different substrates are inversely proportional to the amount of tetracycline.
CLEAN-SOIL AIR WATER
(2023)
Article
Chemistry, Multidisciplinary
Samah Al-Qaisi, Q. Mahmood, Nessrin A. Kattan, Sultan Alhassan, Thamraa Alshahrani, N. Sfina, Sami Brini, A. Hakamy, Abeer Mera, Mohammed A. Amin
Summary: In this article, the optical and transport properties of K2CuSbX6 (X = Cl, Br, I) were studied using DFT based simulation WIEN2K codes. The formation energy was calculated for thermodynamic stability. The indirect band gaps (1.12, 0.80, and 0.43) for (Cl, Br, I) double perovskite halides were reported from band structures, indicating their potential applications in optoelectronic and transport fields. The absorption band width increased from Cl to I and shifted towards the lower frequency region. Furthermore, thermoelectric parameters were evaluated and the ultralow values of lattice conductivity and large ZT at 300K highlighted their significance in thermoelectric generators and renewable energy devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Green & Sustainable Science & Technology
Mohammed E. El-Mahrouk, Yaser H. Dewir, Yaser M. Hafez, Antar El-Banna, Farahat S. Moghanm, Hassan El-Ramady, Qaisar Mahmood, Fathy Elbehiry, Eric C. Brevik
Summary: This study investigates the aquatic environmental characteristics and heavy metal accumulation in seaweed, sediments, and waters of seven eutrophicated locations in Alexandria, Egypt. The results indicate moderate to high contamination in most locations, with certain seaweed species showing a high accumulation of trace elements. Further research on the ecotoxicology of these seaweed species is necessary for their potential use in the human diet and other applications.
Article
Chemistry, Physical
Mohsin Ishtiaq, Dilawar Ali, R. Ahmad, I. Muneer, F. Bashir, M. Hanif, Taj M. Khan, Shahab Ahmad Abbasi
Summary: Thin films of Cr2O3 and Cu doped Cr2O3 were prepared using spray pyrolysis with different Cu/Cr ratios. The films exhibited polycrystalline nature with rhombo-hedral structure. The presence of Cu improved the antibacterial activity of the films, which was further enhanced by UVA light. The structural parameters showed a correlation with the zone of inhibition.
SURFACES AND INTERFACES
(2023)
Article
Agronomy
Faiza Rehman, Ahmed Usman, Allah Ditta, Fahd S. Khan, Qaisar Mahmood, Abed Alataway, Ahmed Z. Dewidar, Mohamed A. Mattar
Summary: Different environmental factors affect photosynthesis, transpiration, stomatal conductance, and oxygen release from macrophyte roots. This study measured the physiological parameters of two plant species (Saururus cernuus and Pistia stratiotes) under controlled conditions and used the oxygen released from their roots to treat wastewater. The results showed that photosynthetic rate and oxygen release were influenced by both plant species and light intensity.
Article
Chemistry, Multidisciplinary
Badriyah Shadid Alotaibi, Qasim Talib Awan, Haya Yasin, Manal Buabeid, Saba Kaleem, Shamyla Nawazish, Abida Kalsoom Khan, Ghulam Murtaza
Summary: Drug-loaded MMT-reinforced bi-polymeric (PAN/PU) nanofibers with varying concentrations of isotretinoin were successfully fabricated in this study. The incorporation of isotretinoin into the nanofibrous structure was confirmed and the stability of the fabricated nanoparticles was indicated. The drug was released gradually and consistently over a 24-hour period, indicating a controlled release, and the drug concentration in the nanofibers affected the drug permeation.
JOURNAL OF EXPERIMENTAL NANOSCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Hind Albalawi, A. Azazi, Q. Mahmood, Nessrin A. Kattan, Samah Al-Qaisi, G. Murtaza, Filiz Ercan, S. Bouzgarrou, M. Jadan
Summary: In this article, the electronic, ferromagnetic, and transport features of MgEr2(S/Se)4 were systematically studied. The thermodynamic existence and magnetic stability were confirmed, and the Curie temperature was described using the Heisenberg classical model. The ferromagnetism and complete spin polarization were depicted through spin polarization density and band structure evaluation. The role of p-d coupling in exchange energies and crystal field energy was elaborated through densities of states analysis. The stable ferromagnetism was confirmed through the calculation of exchange mechanism and exchange constants, and the thermoelectric characteristics were evaluated for energy harvesting and their effect on electrons spin functionality.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Suleman Ahmad, Saqib Jabbar, S. S. A. Gillani, Aminah Hameed, R. Ahmad, Aniqa Rani
Summary: Metals-doped MnO nanoparticles synthesized by sol-gel method exhibited excellent photocatalytic activity and antibacterial performance. The Ag+Co doped nanoparticles showed a degradation rate of 94% for methylene-blue dye in 30 minutes and had the best antibacterial results against pathogenic bacteria.
Article
Physics, Multidisciplinary
Saba Maqsood, Nawaz Muhammad, G. Murtaza, M. Aamir Javed, Asif Mahmood, Sohail Mumtaz
Summary: Due to their exceptional optoelectronic properties, perovskites have attracted increased interest in response to the growing demand for renewable and sustainable energy. This study analyzed the mechanical, electronic, optical, and thermoelectric properties of double perovskites (DPs) Cs2CuScX6 (X = Cl, Br, I) using DFT, providing a comprehensive understanding of these materials. The findings suggest that Cs2CuScX6 and Cs2CuScX6 DPs are suitable for use in ideal photovoltaic devices based on their bandgap values. Additionally, the investigated compound Cs2CuScX6 exhibited the highest visible spectrum absorption, making it an ideal candidate for solar cell applications.
Article
Environmental Sciences
Bibi Saima Zeb, Zheng Ping, Qiu Lin, Mohammed Salim Akhter, Allah Ditta, Qaisar Mahmood, Abeer Hashem, Turki M. Dawoud, Elsayed Fathi Abd Allah
Summary: The presence of heavy metals and volatile fatty acids can impact the transformation of organics by anaerobic bacteria, inhibiting the degradation of waste. Knowing the concentrations of these substances during wastewater treatment is crucial to prevent operational disruptions. Microtox analysis provides quick and reliable information about the toxic concentrations of mixtures. This study evaluated the effects of Pb, Cd, Cu, and VFAs on P. phosphoreum and found additive or synergistic toxic effects. Understanding these toxicity effects can help optimize bioreactors and use P. phosphoreum as a biosensor for metals and VFAs.
POLISH JOURNAL OF ENVIRONMENTAL STUDIES
(2023)
Article
Materials Science, Multidisciplinary
Honggyun Kim, Jamal Aziz, Vijay D. Chavan, Deok-kee Kim
Summary: Silicon nitride films were prepared using plasma enhanced chemical vapor deposition with different trap densities induced by adjusting the RF power ratio. It was found that the film's trap density was lowest under compressive stress and increased under tensile stress. This study has significant implications for the formation of durable nitride films in various electronic and optoelectronic applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Qiang Yu, Huwei Zhao, Yue Zhao
Summary: Zinc oxide thin films and Al-doped zinc oxide films were prepared and characterized in this study. The addition of Al ions was found to change the growth orientation, increase the grain size, and enhance the absorption intensity in the visible light region. Furthermore, the addition of Al ions also increased the forward current in the heterojunction.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Sang Woo Lee, Min Sun Park, Sangwon Wi, So Yeon Lim, Yeseul Lee, Jin-Seok Chung, Sang Mo Yang
Summary: In this study, we investigated the dynamics of domain switching in pristine and fatigued BiFeO3 capacitors through experimental observations and measurements. The results showed that the switching in the pristine capacitors was dominantly driven by domain growth, while the fatigued capacitors exhibited two different switching dynamics, in which nucleation played a critical role.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Boshi Wang, Tianyi Wang, Yufang Liu, Kun Yu
Summary: In this paper, a tunable and anisotropic perfect absorber composed of anisotropic black phosphorus (BP) and isotropic graphene is proposed. The structure exhibits high absorption and strong anisotropic plasma response. The resonance characteristics can be effectively controlled by adjusting geometric parameters and doping levels, offering potential applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Xiaolan Liu, Chunyang Li, Tonghui Yang, Naiqiang Yin, Gangling Zhao
Summary: Water drop triboelectric nanogenerators (WD-TENGs) can harvest energy from raindrops and improve the output performance of TENGs.
CURRENT APPLIED PHYSICS
(2024)