Article
Materials Science, Multidisciplinary
Pablo G. Gonzales-Ormeno, Miguel A. Mendoza, Claudio G. Schon
Summary: The properties of GaAs(1-x)Mx compounds were discussed using computational methods. It was found that increasing the metallic concentration leads to enhanced optical properties, but also increases the presence of metallic characteristics. GaFe compound behaves as an indirect degenerate semiconductor. The addition of Fe and Cu decreases the stability of the compound.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
M. Y. Raia, R. Masrour, M. Hamedoun, J. Kharbach, A. Rezzouk, N. Benzakour, K. Bouslykhane
Summary: Density functional theory (DFT) calculations using FP-LAPW method were performed to investigate the structural, thermodynamic, electronic, magnetic, optical, and thermoelectric properties of the Tb2Rh3Ge alloy. Ferromagnetic state was found to be more stable than paramagnetic state based on lattice parameter optimization. The alloy exhibited a ferromagnetic metallic character. Optical parameters and thermal properties were calculated.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Nuclear Science & Technology
Haichuan Chen
Summary: The mechanical properties of alpha-Na-3(U-0.84(2),Na-0.16(2))O-4 were investigated using first-principles calculations combined with the quasi-harmonic Debye model. The material was found to be mechanically stable with significant elastic anisotropy. Additionally, thermal properties such as Debye temperature, minimum thermal conductivity, and heat capacities were evaluated.
NUCLEAR ENGINEERING AND TECHNOLOGY
(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
Materials Science, Multidisciplinary
M. Y. Raia, R. Masrour, M. Hamedoun, J. Kharbach, A. Rezzouk, A. Hourmatallah, N. Benzakour, K. Bouslykhane
Summary: In this study, the thermodynamic, band structure, density of states, magnetic, thermoelectric, and optical properties of Co2TiAl, Co2TiGa, and Co2TiIn full Heusler compounds in the L2(1) phase were investigated using the full-potential linearized augmented plane wave (FP-LAPW) method. The results show that the system is more stable in the ferromagnetic state. The elastic constants satisfy the stability criteria, and the calculated magnetic moments confirm the half-metallic behavior of Co2TiAl and Co2TiGa systems.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
M. Y. Raia, R. Masrour, A. Jabar, M. Hamedoun, A. Rezzouk, A. Hourmatallah, N. Benzakour, K. Bouslykhane, J. Kharbach
Summary: In this study, the structural, electronic, magnetic, optical, thermoelectric, and thermodynamic properties of Gd2Rh3Ge and Er2Rh3Ge compounds were investigated using density functional theory (DFT). The results revealed that these compounds exhibit metallic character, ferromagnetic behavior, and stability.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
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
N. Ben Bellil, F. Litimein, H. Khachai, R. Khenata, A. Abdiche, E. Guler, R. Ahmed, A. Bouhemadou, S. Bin Omran, Jamil M. Khalifeh
Summary: The study investigates the structural, optoelectronic, and thermodynamics properties of SnZrCH3 (CH = S, Se) compounds using the DFT method. The results indicate that both compounds are potential candidates for photovoltaic applications.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Engineering, Electrical & Electronic
Samah Al-Qaisi, D. P. Rai, Thamraa Alshahrani, R. Ahmed, Bakhtiar Ul Haq, Sohail Afzal Tahir, M. Khuili, Q. Mahmood
Summary: In this study, computational investigations on MgLu2X4 (X = S, Se) spinel compounds were conducted, revealing their structural, electronic, optical, and thermoelectric properties. The compounds were found to be suitable for optoelectronic applications across a wide range of wavelengths, and demonstrated remarkable thermoelectric response within a workable temperature range.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Engineering, Electrical & Electronic
M. Y. Raia, R. Masrour, M. Hamedoun, J. Kharbach, A. Rezzouk, A. Hourmatallah, N. Benzakour, K. Bouslykhane
Summary: This study investigates the structural, magnetic, electronic, thermodynamic, optical, and thermoelectric properties of Heusler alloy Co2Fe1-xTixGa using the full potential linearized augmented plane-wave method within density functional theory. The influence of transition metal element doping on lattice constant, bulk modulus, and band gap for quaternary alloys is found to have a linear dependence on alloy composition with a small deviation. The calculated results are in good agreement with experimental data, and the equilibrium L2(1) structure shows that all concentrations are half-metallic using the GGA + U scheme. Moreover, the study also explores the thermodynamic effects of pressure and temperature, as well as the optical parameters and thermoelectric properties of Co2Fe1-xTixGa in the temperature range of 300-900 K.
OPTICAL AND QUANTUM ELECTRONICS
(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
Tao Zhang, Qinghong Gui, Ying Zhou, Junzhu Yang, Hanlu Zeng, Qinlei Peng, Qian Ye, Dingfeng Yang, Yuanyuan Li
Summary: In this study, the electronic structure, elasticity, thermodynamic properties, and lattice thermal conductivity of Mg2V2O7 were investigated using theoretical simulations. The results show that Mg2V2O7 is a direct semiconductor with a band gap of 2.94 eV. The valence band is mainly dominated by O-p, while the conduction band is mostly occupied by V-d and O-p. The calculated mechanical and thermodynamic properties suggest that Mg2V2O7 could be a potential candidate for oxide-based electronic devices under high temperature and pressure. This research aims to contribute to the application of Mg2V2O7.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(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
Materials Science, Multidisciplinary
Bo Li, Longke Bao, Ancang Yang, Yonghua Duan, Mingjun Peng, Xiaoqi Wang, Yong Cao, Mengnie Li
Summary: First-principles calculations were used to investigate the mechanical and thermodynamic properties of Ti(2)AX phase under various pressures and temperatures. The results showed that Ti2AlC, Ti2AlN, Ti2GaC and Ti2GaN were stable under pressures of 0-50 GPa, and the effects of temperature and pressure on the thermodynamic properties were opposite.
Article
Chemistry, Inorganic & Nuclear
D. Parajuli, K. Ramanjaneyulu, N. Murali, A. Ramakrishna, Khalid Mujasam Batoo, K. Samatha, V. Veeraiah
Summary: In this study, the DFT-FP-LAPW method was used to investigate the properties of BiMO3 (M = Al, Ga, and In). The structural, electronic, and optical properties were analyzed through energy band structure, density of states, and charge density calculations. The results showed that there is ionic bonding between Bi-O and a mixture of ionic and strong covalent bonds between M (Al, Ga, In)-O. These materials exhibit potential for applications in various devices such as memories, capacitors, and sensors.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Engineering, Electrical & Electronic
S. Chibani, O. Arbouche, M. Zemouli, K. Amara, Y. Benallou, Y. Azzaz, B. Belgoumene, A. Bentayeb, M. Ameri
JOURNAL OF ELECTRONIC MATERIALS
(2018)
Article
Physics, Multidisciplinary
Asmaa Didaoui, Kadda Amara, Mostefa Zemouli, Nadia Benhalima Et, Mohammed Elkeurti
CANADIAN JOURNAL OF PHYSICS
(2019)
Article
Physics, Condensed Matter
F. Belkharroubi, F. Khelfaoui, K. Amara, N. Marbouh, M. Ameri, Y. Si Abderrahmane
PHYSICA B-CONDENSED MATTER
(2019)
Article
Physics, Multidisciplinary
Saliha Ould Said, Kadda Amara, Belmorsli Bekki, Belabbes Soudini
ACTA PHYSICA POLONICA A
(2019)
Article
Physics, Multidisciplinary
M. Tabti, B. Doumi, A. Mokaddem, A. Boudali, M. D. Khodja, A. Bentayeb, H. Moujri
ACTA PHYSICA POLONICA A
(2019)
Article
Crystallography
H. Boutaleb, F. Khelfaoui, K. Amara, M. Hamlat, Z. Akil
Article
Engineering, Electrical & Electronic
A. Kafi, F. Driss Khodja, F. Saadaoui, S. Chibani, A. Bentayeb, M. Driss Khodja
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2020)
Review
Engineering, Electrical & Electronic
A. Kafi, F. Driss Khodja, F. Saadaoui, S. Chibani, A. Bentayeb, M. Driss Khodja
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2020)
Article
Physics, Condensed Matter
Mama Hamlat, Keltouma Boudia, Kadda Amara, Friha Khelfaoui, Norredine Marbouh
COMPUTATIONAL CONDENSED MATTER
(2020)
Article
Physics, Condensed Matter
Friha Khelfaoui, Kadda Amara, Habib Boutaleb, Mama Hamlat, K. Boudia, Yamina Si Abderrahmane, Norredine Marbouh
COMPUTATIONAL CONDENSED MATTER
(2019)
Review
Physics, Condensed Matter
N. Marbouh, M. Driss Khodja, A. Boudali, S. Chibani, A. Bentayeb
COMPUTATIONAL CONDENSED MATTER
(2019)
Article
Physics, Condensed Matter
Belmorsli Bekki, Kadda Amara, Norredine Marbouh, Friha Khelfaoui, Yassine Benallou, Mohammed Elkeurti, Abdelkader Bentayeb
COMPUTATIONAL CONDENSED MATTER
(2019)
Article
Physics, Condensed Matter
Mohamed Benatia, Fatima-Zohra Driss-Khodja, Fatiha Saadaoui, Mohammed Driss-Khodja, Abdelkader Boudali
COMPUTATIONAL CONDENSED MATTER
(2018)
Article
Multidisciplinary Sciences
Abdelkader Djaafri, Abd-Ed-Daim Kadoun, Mohammed Driss-Khodja
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2018)
Article
Physics, Condensed Matter
S. Chibani, O. Arbouche, M. Zemouli, Y. Benallou, K. Amara, N. Chami, M. Ameri, M. El Keurti
COMPUTATIONAL CONDENSED MATTER
(2018)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)