Article
Physics, Condensed Matter
Xiaoli Yuan, Peng Wan, Mi-An Xue
Summary: The stable, electronic, magnetic, and mechanical properties of quaternary Heusler alloys CoX ' CrZ (X ' = Sc, Ti, Z = Al, Ga) were studied, revealing the presence of new spin-gapless semiconductors in CoScCrAl and CoScCrGa, with all alloys exhibiting unique mechanical properties.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Physics, Condensed Matter
Khadijah Mohammedsaleh Katubi, M. Zafar, Seemab Fatima Tufail, M. Shakil, Shabbir Ahmed, Z. A. Alrowaili, M. S. Al-Buriahi
Summary: The physical characteristics of Fe-based quaternary Heusler alloys (FeNbScZ, Z = Al, Ga, Ge, Si) are investigated using the full potential linearized augmented plane wave (FP-LAPW) method with the Generalized Gradient Approximation (GGA) approach. Geometry optimization reveals that type III, among three different Wyckoff positions, is the most stable for all alloys. The magnetic phase optimization shows that the ferromagnetic (FM) phase is the most stable for all reported alloy combinations. The mechanical stability is confirmed through the analysis of elastic parameters, indicating that all alloys exhibit ductile behavior.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Energy & Fuels
Vipul Srivastava, Navdeep Kaur, Xiaotian Wang, Muhammad Mushtaq, Sajad Ahmad Dar
Summary: The Mn2PtCo Heusler alloy was studied for its structural, electronic, magnetic, mechanical, and thermodynamic properties using density functional theory. The alloy was found to have a ferromagnetic phase and metallic character with a magnetic moment in accordance with the Slater-Pauling rule. The analysis also revealed the brittle nature of the alloy. In addition, thermodynamic properties were estimated for potential applications in device fabrication.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Physics, Applied
M. Shakil, Seemab Fatima Tufail, Muhammad Isa Khan, Saba Aziz, S. S. A. Gillani, M. Zafar, Tahir Iqbal
Summary: This study investigates the structural, electronic, magnetic, elastic, and thermal properties of Co-based Quaternary Heusler alloys using Wien2k code. The alloys are stable in Type-III crystal structure, exhibit metallic or nearly half-metal character, and follow the Slater-Pauling rule for magnetic moments. They also show good mechanical and thermal stability.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
Article
Physics, Condensed Matter
A. Kolli, N. Guechi, M. Kharoubi, A. Kharmouche
Summary: In this study, the structural, elastic, electronic phase transitions, and magnetic properties of FeCrScSi and FeCrScGe alloys under pressure were investigated using the pseudo-potential plane wave method. The results showed that these alloys undergo an electronic phase transition from spin filter material to spin gapless semiconductor under certain pressures, while exhibiting a half-metallic nature.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Materials Science, Multidisciplinary
Yashi Jain, Shaikh Sameer Muneersab, Deepika Shrivastava, Rajnish Kurchania
Summary: First principles calculations were performed to study the properties of novel quaternary Heusler compounds LiMgAgZ (Z = Al, Ga) using density functional theory (DFT) for the first time. The results show that LiMgAgZ compounds have metallic behavior, mechanical stability, and thermoelectric responses. This study aims to inspire researchers to synthesize and explore the potential of these compounds in modern thermoelectric device development.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Physics, Condensed Matter
C. S. Jiang, Wenyi Peng, Z. Q. Liu, Xiaohua Deng
Summary: The study indicates that Z atoms play an important role in structural stability, substitutions between second neighbor atoms are energetically favorable, and Mg-rich V-poor, V-rich Mg-poor, and V-rich In-poor alloys tend to form direct antisite defects, while other alloys tend to form indirect antisite defects. Indirect antisite defects are easier to form in stoichiometric alloys.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Inorganic & Nuclear
Fatima Abuova, Talgat Inerbaev, Aisulu Abuova, Nurpeis Merali, Nurgul Soltanbek, Gulbanu Kaptagay, Marina Seredina, Vladimir Khovaylo
Summary: Theoretical investigations on Mn(2)Co(1-x)V(x)Z Heusler alloys with different V concentrations revealed stable structures and magnetic moment compensation methods that qualitatively agree with experimental results. The lattice parameters exhibit linear changes as V content increases, and the approaches for magnetic moment compensation differ for different structures.
Article
Materials Science, Multidisciplinary
Hind Alqurashi, Raad Haleoot, Bothina Hamad
Summary: Density functional theory was used to investigate the properties of VTiRhZ alloys. It was found that VTiRhGa and VTiRhIn alloys have potential as spintronic materials, and VTiRhZ alloys have potential for thermoelectric applications.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
S. Saad Essaoud, Ahmed S. Jbara
Summary: The theoretical investigation of electronic, magnetic, dynamic, elastic, thermodynamic, and thermoelectric properties of Co2-based full Heusler alloys reveals their stability under different conditions and suitability for various device fabrication applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Physics, Applied
Tufan Roy, Masahito Tsujikawa, Masafumi Shirai
Summary: In this study, the IrCrMnZ systems were investigated for their potential application as electrode materials in MgO-based magnetic tunnel junctions (MTJs). IrCrMnAl and IrCrMnGa were found to have very high Curie temperatures and stable ordered phases. The influence of spin-orbit coupling on electronic structure and the electronic structure of IrCrMnZ/MgO heterojunction were discussed. Additionally, it was observed that IrCrMnAl/MgO and IrCrMnGa/MgO maintained half-metallicity even at the interface, showing promising characteristics for MTJs with a weaker temperature dependence.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Vladimir Sokolovskiy, Olga N. Miroshkina, Artur Sanosyan, Danil Baigutlin, Vasiliy Buchelnikov, Markus E. Gruner
Summary: The ground state properties of Ni-excess Co(2)Ni(1+x)Z(1-x)(Z = Al, Ga, In, Sn) full Heusler alloys were investigated using ab initio calculations. The effect of different structural motives and chemical disorder on the stability and magnetic characteristics of these alloys was considered. It was found that introducing chemical disorder can effectively increase the saturation magnetization. The deviation from stoichiometry affects the stability of the alloys and reduces the magnetocrystalline anisotropy energy.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Crystallography
Anubama Rajendran, Rita John
Summary: The structural, electronic, elastic, and mechanical properties of half-Heusler HfRhZ (Z = As and Sb) alloys were investigated using first principles calculations. The results showed that HfRhSb is an indirect band gap semiconductor, while HfRhAs is a direct band gap semiconductor. The alloys were found to be elastically stable and exhibited different mechanical properties.
JOURNAL OF CRYSTAL GROWTH
(2022)
Article
Physics, Condensed Matter
M. . Guler, S. Ugur, E. Guler, A. Ozdemir, A. K. Kushwaha, A. E. Genc, G. Ugur
Summary: The electronic, elastic, mechanical, and optical properties of Sc2RuZ (Z: Al, Ga, and In) L21 type full Heusler alloys are investigated using first principles for the first time. Electronic band structures show metallic properties with overlapping bands. The alloys exhibit mechanical stability based on the calculated elastic constants. The order of Sc2RuGa -> Sc2RuAl -> Sc2RuIn is observed for the bulk, shear, and Young's moduli. The optical properties, such as dielectric function, conductivity, refractivity, reflectivity, loss function, and absorption, are also calculated and explained.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
H. Sadok Cherif, A. Bentouaf, Z. A. Bouyakoub, H. Rached, B. Aissa
Summary: This paper predicts the structural, electromagnetic and mechanical properties of Co(2)HfZ compounds using FP-LAPW method, revealing their half-metallicity, stability for experimental exploration, and potential for electro-spintronic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Multidisciplinary
H. Mancer, M. Caid, H. Rached, Z. Nakoul, D. Rached
Summary: The effect of different exchange-correlation functionals on the optoelectronic and elastic properties of Ag2O chalcogenide compound was investigated. The electronic structures and optical spectra were analyzed using the Tran-Blaha modified Becke-Johnson approach combined with GGA and GGA+U. The compound was found to be a direct semiconductor with a bandgap of 1.22 eV at the R-symmetry point, which agrees well with experimental values. The compound also exhibited excellent optical efficiency.
REVISTA MEXICANA DE FISICA
(2023)
Article
Chemistry, Multidisciplinary
Ahmed Azzouz Rached, Ismail Ouadha, Mudasser Husain, Habib Rached, Hamza Rekab-Djabri, Ali Bentouaf, Tariq Hadji, Nourreddine Sfina, Hind Albawali, Vineet Tirth, Mohammed A. Amin, Nasir Rahman
Summary: This work presents a numerical simulation of YBO3 compounds using the first-principles ab initio approach. The results show that Ti and Fe-based YBO3 perovskite compounds are promising and have stable thermodynamic and magnetic properties. They are also mechanically stable, with ferromagnetic half-metallic electronic properties, and exhibit good thermal conductivity up to 2000 K.
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
Physics, Condensed Matter
Samiha Dergal, Habib Rached, Ahmed Arab Ait Belkacem, Hanane Saib, Tarik Hadji, Ahmed Azzouz Rached
Summary: In this study, the properties of the new d(0)-d half-Heusler compound KCrSb were investigated using spin-polarized first-principles calculations. The stability investigations showed that KCrSb is energetically, mechanically, and dynamically stable. The magneto-electronic research revealed that KCrSb is a stable, ferromagnetic compound with a half-metallic behavior and a potential candidate for spintronic and optoelectronic devices.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Physics, Multidisciplinary
Y. Rached, D. Rached, H. Rached, O. Cheref, M. Caid, M. Merabet, S. Benalia, I. Bourachid, L. Djoudi
Summary: An ab initio study was conducted to investigate the properties of CoZrSb1-xBix half-Heusler alloys and their (CoZrSb)(n)/(CoZrBi)(n) superlattices. The study revealed that the alpha-phase is the ground-state structure with good chemical and dynamic stability. The materials also meet the mechanical stability criteria and exhibit semiconductor behavior with a bandgap at the Fermi level. The thermal transport properties suggest their potential as promising materials for thermoelectric devices due to low thermal conductivity.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Engineering, Electrical & Electronic
Samah Al-Qaisi, Habib Rached, Malak Azmat Ali, Zeesham Abbas, Tahani A. Alrebdi, Khaild I. Hussein, Mohamed Khuili, Nasir Rahman, Ajay Singh Verma, Mohammed Ezzeldien, Manal Morsi
Summary: This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The study found that Sr2ScBiO6 has suitable lattice constant and bond lengths, and can be classified as a p-type semiconducting material with good mechanical stability. It has potential applications in visible-light and ultraviolet-based optoelectronic devices, and shows high performance in thermoelectric applications.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Physics, Condensed Matter
Faiza Chahed, Lakhdar Djoudi, Mohamed Boucharef, Mostefa Merabet, Salah Eddin Benalia, Mohamed Kadjaoud
Summary: In this paper, we performed ab initio calculations to study the structural, electronic, and optical properties of zinc blende quaternary alloys CdxMg(1-x)TeyS(1-y) lattice matched to CdX (X = S, Te). The ground state energy values were used to determine the structural parameters and band gap energies. We found that both the GGA-PBE and TB-mbJ approximations underestimated the gap energies for CdS, CdTe, MgS, and MgTe. The corrective term Delta E was used to improve the electronic band structures. The results also showed that CdxMg(1-x)TeyS(1-y)/CdX materials exhibited a semiconducting behavior with a small lattice mismatching ratio, making them promising for optoelectronic applications.
SOLID STATE COMMUNICATIONS
(2023)
Article
Physics, Condensed Matter
M. Caid, D. Rached, S. Al-Qaisi, Y. Rached, H. Rached
Summary: Lead-free halide double perovskite Cs2CdZnCl6 is a mechanically stable compound with a direct semiconductor band gap of 1.43 eV. It exhibits significant photoresponse in the ultraviolet light region and shows potential for optoelectronic applications. The findings suggest that Cs2CdZnCl6 is a promising material in terms of its optoelectronic properties.
SOLID STATE COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
A. Benslimane, S. Kouidri, H. Rached, M. El Keurti, S. Meliani, M. Ould Moussa
Summary: A DFT investigation was conducted to study the electronic structures and optical responses of Sb2S3, Ag2S, AgSbS2, and Ag3SbS3 compounds. The results showed that Ag3SbS3 and AgSbS2 have indirect and direct band gaps of 1.492 eV and 1.64 eV, respectively, while Sb2S3 and Ag2S have direct band gaps of 1.546 eV and 1.18 eV, respectively. The role of the Sb antimony atom in bond stabilization was identified. Optical parameters were calculated, and the results matched theoretical and experimental data. These materials show potential for photovoltaic applications.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
I Ouadha, A. Azzouz-Rached, H. Rached, A. Bentouaf, D. Rached, S. Al-Qaisi
Summary: MAX-phase compounds have attracted increased attention for their unique combination of metallic and ceramic properties, making them suitable for various industrial applications. This study focuses on a new quaternary ferromagnetic MAX-phase compound Mn2VSnC2, and demonstrates its mechanical and thermodynamic stability, as well as its potential applications in harsh environments.
PRAMANA-JOURNAL OF PHYSICS
(2023)
Article
Energy & Fuels
Mohammed Mohammedi, Younes Naceur, Ali Bentouaf, Habib Rached
Summary: In this study, the elastic, thermic, and transport properties of the quaternary full Heusler alloy Co2VGa0.25Al0.75 were theoretically investigated using the full-potential linearized augmented-plane wave method based on the Wien2k program. The calculated band structure and density of states showed different behavior depending on the approximation used - half-metallic (mBJ), nearly half-metallic (GGA), and metallic (GGA+U). The alloy exhibited promising thermal and transport properties, making it a potential candidate for spintronic devices and thermoelectric power generation.
Article
Physics, Multidisciplinary
B. M. Turki, H. Righi, Y. Rached, D. Rached, M. Caid, H. Rached, N. Benkhettou
Summary: In this study, detailed computational results of the physical properties of TiZrRhX (X = Al, Ga) quaternary Heusler alloys based on a new atomic configuration are presented. The compounds were found to be energetically stable in the alpha-phase structure with ferromagnetic order, and exhibited half-metallic ferromagnetic behavior with semiconductor character in the minority spin channel. The transport properties were also calculated to evaluate the thermoelectric performance of the compounds.
PRAMANA-JOURNAL OF PHYSICS
(2023)
Article
Physics, Condensed Matter
M. Caid, Y. Rached, D. Rached, H. Rached
Summary: In this study, we investigated the stability, magneto-electronic, and thermoelectric properties of double perovskite Ba2ZrFeO6 using the FP-LAPW method. We found that Ba2ZrFeO6 exhibits metallic behavior in the GGA method, while it transitions into a half-metallic state with a larger band gap and magnetic moment in the GGA + U method.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
D. Rached, L. Boumia, M. Caid, Y. Rached, A. A. Ait Belkacem, H. Rached, M. Merabet, S. Benalia
Summary: In this study, we employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange-correlation approximations. The results showed that the proposed alloys have a stable cubic structure, mechanical stability, and half-metallic ferromagnetic character. Furthermore, the calculated thermoelectric properties suggested the potential utility of these alloys in thermo-spintronic applications.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
I. Bourachid, M. Caid, Y. Rached, D. Rached, H. Bouafia, B. Abidri, H. Rached, H. Heireche
Summary: In this study, the full-potential linearized augmented plane wave (FP-LAPW) method was used to investigate the physical properties of the V2MnAs full-Heusler (FH) alloy, including mechanical, electronic, magnetic, and thermoelectric properties. The results show that the alloy is stable, exhibits half-metallic behavior, and has ductility, indicating potential for thermoelectric applications.
INDIAN JOURNAL OF PHYSICS
(2023)