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
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
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
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
Crystallography
Debidatta Behera, Mumtaz Manzoor, Ramesh Sharma, Mostafa M. M. Salah, Ivan Stich, Sanat Kumar Mukherjee
Summary: In this work, the properties of cubic phase SnTiO3 were investigated using first-principles calculations. Various potentials were employed to compute structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties. The band structure calculated using the HSE approach revealed an indirect bandgap of 1.88 eV. The optical properties were evaluated through absorption, dispersion, and loss function. The thermoelectric properties were explored using the BoltzTrap code with temperature and chemical potential, and the thermodynamic quantities were calculated under high pressure and temperature conditions.
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
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
Crystallography
Mohammed S. S. Abu-Jafar, Raed Jaradat, Mahmoud Farout, Areej Shawahneh, Ahmad A. A. Mousa, Khalid Ilaiwi, Rabah Khenata, Said M. M. Azar
Summary: The structural, electronic, optical, and elastic properties of Niobium Carbide (NbC) compound in four different structures were examined using the FP-LAPW method. The RS structure was found to be the most stable with the lowest equilibrium energy. The results showed that NbC is stable within the four studied structures and has a metallic nature.
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
Physics, Applied
W. Benosmane, S. Benatmane, R. Bentata, W. Benstaali
Summary: The structural electronic and magnetic properties of the double perovskite Ca2CrNbO6 in the cubic structure were investigated using the spin-polarized density functional theory method. Different approximations such as GGA, GGA+U, and mBJ-GGA were employed to calculate these properties, along with the analysis of optical properties based on the investigation of density of states.
Article
Physics, Condensed Matter
A. Zelati, R. Taghavimendi, A. Bakhshayeshi
Summary: Using density functional theory, the electronic and optical properties of novel SnS2 in cubic structure were investigated, showing it is a semiconductor with an indirect band gap of 1.724 eV. The calculated optical properties were found to be in good agreement with experimental results, including the optical band gap and plasmon energy.
SOLID STATE COMMUNICATIONS
(2021)
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
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
Materials Science, Multidisciplinary
Amjad W. Alsmadi, Nada T. Mahmoud, Ahmad A. Mousa, Mohammed S. Abu-Jafar, Hesham Abusaimeh
Summary: The effects of Fe ion doping on the structural, electronic, magnetic, and optical properties of CoScO3 perovskite compound were studied using the modified Becke-Johnson exchange potential approximation. The doped compounds crystallized in a tetragonal lattice and exhibited ferromagnetic behavior, making them potential candidates for spintronic applications.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Physics, Condensed Matter
Marah J. Alrahamneh, Ahmad A. Mousa, Jamil M. Khalifeh
PHYSICA B-CONDENSED MATTER
(2019)
Article
Physics, Condensed Matter
Nada T. Mahmoud, Jamil M. Khalifeh, Ahmad A. Mousa
PHYSICA B-CONDENSED MATTER
(2019)
Article
Physics, Multidisciplinary
Nada T. Mahmoud, Bayan R. Almalaji, Ahmad A. Mousa, Jamil M. Khalifeh
CHINESE JOURNAL OF PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Doha N. Abu Baker, Mohammed S. Abu-Jafar, Ahmad A. Mousa, Raed T. Jaradat, Khaled F. Ilaiwi, R. Khenata
MATERIALS CHEMISTRY AND PHYSICS
(2020)
Article
Physics, Condensed Matter
Marah J. Alrahamneh, Jamil M. Khalifeh, Ahmad A. Mousa
PHYSICA B-CONDENSED MATTER
(2020)
Article
Materials Science, Multidisciplinary
Ahmad A. Mousa, Samah Al-Qaisi, Mohammed Abu-Jafar, Said Al Azar, Raed Jaradat, Jamil M. Khalifeh, Tarik Ouahrani, Rabah Khenata
MATERIALS CHEMISTRY AND PHYSICS
(2020)
Article
Crystallography
Mohammed Abu-Jafar, Rowan Dayton-Oxland, Raed Jaradat, Ahmad A. Mousa, Rabah Khenata
Article
Nanoscience & Nanotechnology
Ahmad A. Mousa, Raed Jaradat, Mohammed Abu-Jafar, Nada T. Mahmoud, Samah Al-Qaisi, Jamil M. Khalifeh, H. Abusaimeh
Article
Physics, Condensed Matter
Ahmad A. Mousa, Ahmad S. Mustafa, Jamil M. Khalifeh
PHYSICA B-CONDENSED MATTER
(2020)
Article
Materials Science, Multidisciplinary
Nada T. Mahmoud, Ahmad A. Mousa, Jamil M. Khalifeh
RESULTS IN PHYSICS
(2020)
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
Energy & Fuels
Nada T. Mahmoud, Ahmad A. Mousa, Adel A. Shaheen
Summary: Doping titanium ions on perovskite-type oxides affects the semiconductor behavior, magnetic, optical, and thermoelectric properties of VScO3 pervoskites. Elastic-stability requirements for crystal lattices play a key role in determining the properties of the doped structures.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Electrical & Electronic
Khadidja Berarma, Saber Saad Essaoud, Ahmad A. Mousa, Said M. Azar, Anas Y. Al-Reyahi
Summary: A computational study using ab initio calculations was conducted to investigate the structural, electronic, and optical properties of double half-Heusler alloys Ta2FeNiSn2 and Nb2FeNiSn2. The results showed that both alloys exhibit high stability and thermoelectric efficiency.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2022)
Article
Physics, Condensed Matter
Mohammed S. Abu-Jafar, Raed T. Jaradat, A. Abu-Labdeh, R. Khenata, Ahmad A. Mousa
Summary: The first-principles method was used to calculate the structural, electronic, and magnetic properties of Al1-xMnxN alloys, revealing the magnetization behavior at different manganese concentrations and the potential half-metallic nature of some alloys.
COMPUTATIONAL CONDENSED MATTER
(2021)
Article
Physics, Multidisciplinary
Nada T. Mahmoud, Ahmad A. Mousa, Jamil M. Khalifeh
JORDAN JOURNAL OF PHYSICS
(2020)