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
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
Mohammed S. Abu-Jafar, Vincent Leonhardi, Raed Jaradat, Ahmad A. Mousa, Samah Al-Qaisi, Nada T. Mahmoud, Ahmed Bassalat, R. Khenata, A. Bouhemadou
Summary: This study investigates the properties of Scandium Carbide compound using first-principles calculations, revealing that NaCl and NiAs structures are mechanically and dynamically stable phases, while ZB and CsCl structures are unstable. The electronic structures of all considered structures show metallic character.
RESULTS IN PHYSICS
(2021)
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
Engineering, Electrical & Electronic
Y. Rached, M. Caid, D. Rached, H. Rached, N. Benkhettou
Summary: In this paper, the effect of monolayers on the properties of (GaSb)m/(InSb)n superlattices is investigated using Density Functional Theory calculations. The results show that the superlattices have a stable structure and a semiconductor nature with a direct bandgap. The optical properties calculations reveal a wide range of values, and the thermoelectric parameters suggest potential high-performance applications. Based on this research, (GaSb)m/(InSb)n superlattices are promising candidates for novel infrared detector devices.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Engineering, Electrical & Electronic
A. Tahiri, M. Naji, L. Talha, A. Jabar, R. Ahfir, M. Filali, M. Idiri
Summary: Using first-principles calculations, we investigated the structural, elastic, electronic, and optical properties of Co2-xVxFeGe. The compound Co1.25V0.75FeGe exhibited half-metallic ferromagnetism, while the crystal structures of Co2-xVxFeGe varied depending on the value of x. In particular, the compound displayed anisotropic mechanical stability in the tetragonal structures. These properties are important for determining the suitability of the material for optoelectronic devices, especially at a composition of x = 0.75.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
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, Ceramics
I. Ait Elkoua, R. Masrour
Summary: In this paper, the structural, electronic, magnetic, thermal, and thermoelectric properties of the complex quadruple perovskite CdCu3Fe4O12 were studied using the functional density theory method with GGA and GGA + U approximations. The magnetic state between Cu and Fe was found to be anti-ferromagnetic, while Cu-Cu and Fe-Fe were ferromagnetic, resulting in the most stable ferrimagnetic phase. The CdCu3Fe4O12 quadruple perovskite exhibited semi-metallic behavior with a gap of 0.22 eV and medium polarization of spins according to the GGA approximation. The thermal and thermoelectric properties of the compound at room temperature were measured, showing a high Seebeck coefficient, electrical conductivity, heat capacity, and power factor.
JOURNAL OF THE KOREAN CERAMIC SOCIETY
(2023)
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
Chemistry, Physical
Youcef Cherchab, Ali Mir, Rafael Gonzalez-Hernandez, Khedija Talbi, Abderrahim Bennadji
Summary: This study demonstrates that substituting Scandium in the Yttrium Nitride matrix can enhance mechanical properties and increase the melting point. Using the DFT-FP-LAPW method, the properties of the Sc xY1-xN alloy were analyzed in a concentration range with a step of 0.25. The incorporation of Sc into the Y-N matrix results in a strong curvature of the lattice band structure parameter and effective mass. The formation energy indicates that the material is energetically stable due to the small size of the nitrogen atoms and their high electronegativity towards Sc and Y.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Physics, Condensed Matter
Boucharef Mohamed, Abbes Boucheta, Chaker Yassine, Lakhdar Djoudi, Mostefa Merabet, Salaheddine Benalia, Rafik Belghit
Summary: This article demonstrates the impact of stacking periodicity on the structural, electrical, and magnetic properties of the (MnAs)n/(AlAs)n Superlattice. The results reveal that the lattice constant and total magnetic moment of the superlattices increase linearly with the number of layers. Different behaviors in terms of metallic and semi-metallic properties are observed for different compositions, and the magnetic moment of the superlattices originates from the d states of the Mn atom. This research suggests that controlling the number of MnAs layers can be used to engineer the magnetic properties of the MnAs/AlAs superlattice for spintronic device applications.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Energy & Fuels
N. Baaalla, H. Absike, Y. Ammari, E. K. Hlil, R. Masrour, A. Benyoussef, A. El Kenz
Summary: This study comprehensively investigates the electronic, optical, magnetic, and thermoelectrical properties of sodium manganese (II) arsenate NaMnAsO4 cluster using first-principle calculations. The results show that the material exhibits ferromagnetic semiconductor behavior at low temperature and has a wide absorption band in the UV region, making it ideal for optoelectronic devices. Additionally, its thermoelectric properties are important for thermoelectrical applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Messaoud Caid, Youcef Rached, Djamel Rached, Habib Rached
Summary: In this study, the stability, elastic, electronic and optical properties of double perovskite (DP) Cs2CuIrF6 were predicted. The electronic structure and optical properties were investigated to assess the suitability for device applications. The results showed that DP (Cs2CuIrF6) is stable in a cubic and nonmagnetic state. The compound exhibited semiconducting behavior with an electronic band gap of 0.72 eV (L-V-X-C). The optical properties, including dielectric function, reflectivity, refractive index, absorption coefficient, and optical conductivity, were also analyzed up to 13.00 eV. The studied material shows potential for optoelectronic applications.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Engineering, Electrical & Electronic
H. A. Rahnamaye Aliabad, Maliheh Azadparvar, Behnam Mahdavi, R. Golestani, Muhammad Khalid, Z. Choopani
Summary: The optoelectronic properties of pyrazinamide (PZA) in a monoclinic crystal structure were studied using the FP-LAPW method. Two potentials, PBE-GGA and TB-mBJ, were applied for calculations. The obtained band gaps of PZA were 2.25 and 3.85 eV, and the effective masses of carriers were 0.301m0 and 0.117m0 along the G-M direction. The density of states spectra showed strong covalent bonds between N-C and O-C near the Fermi level. The anisotropic optical properties of PZA were analyzed and the maximum polarization was observed at 3.98 and 5.12 eV. The calculated absorption spectrum of PZA agreed well with experimental data, suggesting its potential for optoelectronic devices.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Chemistry, Physical
S. Gagui, S. Ghemid, H. Meradji, B. Zaidi, S. A. Tahir, R. Ahmed, A. K. Kushwaha, B. Hadjoudja, B. Chouial
Summary: The study investigates the structural, elastic, mechanical, optoelectronic, and thermodynamic properties of InP1-xSbx alloys for different compositions, revealing their specific characteristics and suitability as candidate materials for optoelectronic applications in the infrared and visible regions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Rezek Mohammad, Senay Katircioglu
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2015)
Article
Computer Science, Interdisciplinary Applications
Rezek Mohammad, Senay Katircioglu
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2016)
Article
Computer Science, Interdisciplinary Applications
Rezek Mohammad, Senay Katircioglu
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2017)
Article
Physics, Condensed Matter
R. Mohammad, S. Katircioglu
CONDENSED MATTER PHYSICS
(2011)
Article
Computer Science, Interdisciplinary Applications
Rezek Mohammad, Senay Katircioglu
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2013)
Article
Chemistry, Physical
Rezek Mohammad, Senay Katircioglu
JOURNAL OF ALLOYS AND COMPOUNDS
(2009)
Article
Chemistry, Physical
Rezek Mohammad, Senay Katircioglu
JOURNAL OF ALLOYS AND COMPOUNDS
(2009)
Article
Chemistry, Physical
Mustafa Turkmenoglu, Senay Katircioglu
SURFACE REVIEW AND LETTERS
(2012)
Article
Chemistry, Physical
Rezek Mohammad, Senay Katircioglu
SURFACE REVIEW AND LETTERS
(2012)
Article
Physics, Applied
Rezek Mohammad, Senay Katircioglu
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2019)
Article
Physics, Multidisciplinary
Rezek Mohammad, Senay Katircioglu
TURKISH JOURNAL OF PHYSICS
(2016)
Article
Chemistry, Physical
J. Zamora, T. Bautista, N. S. Portillo-Velez, A. Reyes-Montero, H. Pfeiffer, F. Sanchez-Ochoa, H. A. Lara-Garcia
Summary: Experimental and DFT studies were conducted on the structural, magnetic, and optical properties of RFeO3 perovskites. The perovskites exhibited an orthorhombic crystal structure and weak ferromagnetic behavior. They were confirmed to be semiconductors with a bandgap of approximately 2.1 eV.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xianxiang Lv, Jing Jin, Weiguang Yang
Summary: By depositing TiN and TiO2 surface layers on AlSi films, the electrochemical performance of silicon-based anodes can be significantly improved, suppressing volume expansion and promoting the formation of a stable SEI layer.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Sharafat Ali, Haider Ali, Syedul Hasnain Bakhtiar, Sajjad Ali, Muhammad Zahid, Ahmed Ismail, Pir Muhammad Ismail, Amir Zada, Imran Khan, Huahai Shen, Rizwan Ullah, Habib Khan, Mohamed Bououdina, Xiaoqiang Wu, Fazal Raziq, Liang Qiao
Summary: The construction and optimization of redox-heterojunctions using a bifunctional phosphate as an electron-bridge demonstrated significant improvements in photo catalytic activity, including enhanced dispersion, reduced interfacial migration resistance, and increased abundance of active-sites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ren-Ni Luan, Na Xu, Chao-Ran Li, Zhi-Jie Zhang, Yu-Sheng Zhang, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Extensive research has revealed that oxygen evolution reaction (OER) in alkaline conditions involves dynamic surface restructuring. The development and design of sulfide/oxide pre-catalysts can reasonably adjust the composition and structure after surface reconstruction, which is crucial for OER. This study utilized a simple two-step hydrothermal method to achieve in situ S leaching and doping, inducing the composition change and structure reconstruction of CoFe oxides. The transformed FeOOH and CoOOH exhibited excellent OER activity and could be easily mass-produced using low-cost iron based materials and simple methods.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jun'an Lai, Daofu Wu, Peng He, Kang An, Yijia Wang, Peng Feng, WeiWei Chen, Zixian Wang, Linfeng Guo, Xiaosheng Tang
Summary: Zero-dimensional organic-inorganic metal halides (OMHs) are gaining attention in the fabrication of light-emitting diodes due to their broad emission band and high photoluminescence quantum yield. This work synthesized a zero-dimensional organic tetraphenylphosphonium bismuth chloride (TBC) that showed efficient blue light emission, with the emission mechanism attributed to the transition of Bi3+ ions. White light-emitting diodes (WLEDs) were fabricated using TBC, along with green-emitting and red-emitting single crystals, achieving single-component white emissions. These findings demonstrate the different emission mechanism of ns2 ions-based OMHs and highlight the potential of bismuth-based OMHs in WLEDs applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xuewei Liang, Yunhai Su, Taisen Yang, Zhiyong Dai, Yingdi Wang, Xingping Yong
Summary: The revolutionary design concept of high-entropy alloys has brought new opportunities and challenges to the development of advanced metal materials. In this work, AlCrCuFe2NiTix high-entropy flux cored wires were prepared by combining the design idea of a high-entropy alloy with the characteristics of flux cored wire. AlCr-CuFe2NiTix high-entropy surfacing alloys were prepared using gas metal arc welding technology. The wear properties of the alloys were analyzed, and the phase composition, microstructure, strengthening mechanism, and wear mechanism were discussed. The results show that the alloys exhibit a dendritic microstructure with BCC/B2 + FCC phases. Increasing Ti content leads to the precipitation of Laves phase. The alloys show improved microhardness and wear resistance due to the precipitation of coherent B2 and Laves phases. However, excessive Ti addition results in the increase of Laves phase and reduced wear resistance of the alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
M. Vadivel, M. Senthil Pandian, P. Ramasamy, Qiang Jing, Bo Liu
Summary: This work presents the enhanced photocatalytic and electrochemical performance of g-C3N4 assisted PAA on CoFe2O4 ternary nanocomposites. The incorporation of PAA and g-C3N4 improves the separation efficiency of photogenerated charge carriers, resulting in superior photocatalytic degradation and high specific capacitance values.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Vibhu T. Sivanandan, Ramany Revathy, Arun S. Prasad
Summary: In this study, pure and doped cobalt ferrite nanoparticles were prepared using the sol-gel auto-combustion method with the aid of lemon juice as eco-fuel. The crystal structure, lattice parameter, crystallite size, microstrain, optical parameters, and room temperature magnetic properties of the samples were analyzed. The effect of doping on the magnetic properties was also investigated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qing Guo, Bowen Zhang, Benzhe Sun, Yang Qi
Summary: This study prepared ZnO films with various nonpolar preferred orientations using conventional chemical bath deposition method and characterized their growth process and mechanism. It was found that the type and concentration of nitrate could control the preferred orientation and surface roughness of ZnO films. Additionally, ZnO films with different preferred orientations exhibited different optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Chong Zhang, Yan Liu, Zhaoyan Wang, Hang Yang
Summary: In this study, six bimetallic FeCo particles were synthesized via the hydrothermal method at different Fe:Co ratios. The Fe:Co ratio not only modulates the composition of the particles but also influences their structure and magnetic properties. The FeCo alloys showed a transformation from an Fe-based structure to a Co-based structure with increasing Co content. The Fe:Co ratio of 1:1 and 3:1 resulted in particles with the highest and lowest saturation magnetization, respectively.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jianning Zhang, Jing Li, Yiren Wang, Xiaodong Mao, Yong Jiang
Summary: We conducted a study on the formation of ultra-fine Y-Ti-Ta-O nano-oxides in Ta+B micro-alloyed 13CrWTi-ODS alloys using electron microscopy and first-principles calculations. The Y-Ti-Ta-O nano-oxides were found to be mainly Y2(Ti,Ta)2O7, with an average size of 7 nm and a number density of 6.8 x 1023 m-3. Excess boron was found to enhance the adhesion of some low-sigma grain boundaries but weaken the Fe/Y2Ti2O7 interface, while excess tantalum enhanced the Fe/Y2Ti2O7 interface but caused serious degradation of grain boundaries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Yirong Fang, Pei Cheng, Hang Yuan, Hao Zhao, Lishu Zhang
Summary: A new composite system of nitrogen-doped reduced graphene oxide and black phosphorus quantum dots has been developed for tumor therapy, showing improved electrochemical properties and stability. The system generates hydrogen peroxide and hydroxyl radical to effectively kill tumor cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xiufang Qin, Yuanli Ma, Hui Zhang, Ting Zhang, Fang Wang, Xiaohong Xu
Summary: The structure and magnetism of cobalt ferrites after Mn2+-Tb3+ co-doping were studied. Co-doped samples exhibited cubic spinel structure and spherical shape of ferrite nanoparticles. The redistribution of Co2+ and Fe3+ ions between octahedral and tetrahedral sites was observed due to Mn2+-Tb3+ co-doping. The coercivity and magnetization saturation of co-doped samples were significantly improved, leading to a maximum energy product that is 190% higher than that of the un-doped sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ho Yeon Lee, Wonjong Yu, Yoon Ho Lee
Summary: Recently, there has been an increasing interest in developing ultra-fine nanostructured electrodes with extensive reaction areas to enhance the performance and low-temperature operation of solid oxide fuel cells. The use of a refined approach involving co-sputtering metal alloys and oxide targets has demonstrated the feasibility of nano-columnar structures in perovskite-based electrodes, expanding the temperature range of thin film electrodes. This study systematically examines the effects of chamber pressure control in the co-sputtering process and identifies the intricate relationship between sputtering pressure and film structure. By fine-tuning the columnar growth in the electrode, significant improvements in performance and thermo-mechanical properties were achieved, resulting in high-performance all-sputtered solid oxide fuel cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu
Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)