Habib RACHED

Scopus Publications

From LaAlO3 insulator to multifunctional perovskite: DFT insights into europium-enhanced spin, optical, and elastic properties
Nada T. Mahmoud, Amjad W. Alsmadi, Riad Shaltaf, Moteb Alotaibi, Mohammed Alyami, et al.
Journal of Materials Science, 2026
First-Principles Investigation of Semiconducting d0 Heusler Alloys Li2BaZ (Z = C, Ge, and Si) for Optoelectronic Applications
Djilali Amari, Salah Eddine Rouag, Mohamed Mokhtari, Fethallah Dahmane, Habib Rached, et al.
Semiconductors, 2026
A Combined First-Principles and Machine Learning Framework for XMnH3 (X = Li, Na, K) Perovskite Hydrides: Hydrogen Storage Capacity and Stability Under Extreme Conditions
Ismail Ouadha, Mohamed Hichem Elahmar, Habib Rached, Youcef Si Larbi, Noureddine Bouteldja, et al.
Advanced Theory and Simulations, 2026
Perovskite‐type hydrides have emerged as promising candidates for next‐generation solid‐state hydrogen storage owing to their tunable structural, mechanical, and thermal properties. Here, we combine density functional theory (DFT) and machine learning (ML) to investigate cubic XMnH 3 perovskites (X = Li, Na, K) and extend predictions to unexplored compositions and pressures. DFT calculations confirm that all compounds stabilize in a ferromagnetic cubic phase with negative formation energies, competitive hydrogen storage capacities (4.66 wt.% for LiMnH 3 , 3.73 wt.% for NaMnH 3 , and 3.12 wt.% for KMnH 3 ), and hydrogen desorption temperatures between 517–886 K. Elastic constants establish mechanical stability up to 30 GPa, though with inherent brittleness, while thermal analysis via the quasi‐harmonic Debye model highlights pressure‐driven stiffening of the lattice. To circumvent the limitations of small DFT datasets, we trained Random Forest, XGBoost, and neural network models on direct and derived DFT descriptors, and we demonstrated that ensemble tree models yield the most accurate predictions. LiMnH 3 continuously outperforms heavier analogues, and expected monotonic trends are reproduced when the Debye and melting temperatures are extended to 60 GPa. Moreover, screening of about 46 ABH 3 hydrides was made possible by composition‐based descriptors created with Matminer, which showed systematic ionic‐radius trends and identified BeMnH 3 and MgMnH 3 as promising candidates with superior vibrational stability and hardness. This integrated DFT–ML framework establishes a predictive strategy for accelerating the discovery of hydrides with optimized hydrogen storage performance.
First-Principles Study of Double Perovskite Hydrides Cs2RbAlH6 and Rb2CaNiH6 for Combined Hydrogen Storage and Semiconducting Applications
Djamel Rached, Mohamed Hichem Elahmar, Messaoud Caid, Habib Rached, Youcef Rached, et al.
Advanced Theory and Simulations, 2026
We report a first‐principles investigation of the structural, mechanical, electronic, and optical properties of the double perovskite hydrides Cs 2 RbAlH 6 and Rb 2 CaNiH 6 . Density functional theory calculations were performed within the GGA‐PBE framework, with an on‐site Hubbard correction applied to Ni‐3d states, using the FP‐LAPW method as implemented in the Wien2k code and plane‐wave calculations in CASTEP. Both compounds are found to crystallize in the cubic Fm‐3m (No. 225) structure and satisfy the mechanical stability criteria, exhibiting brittle behavior according to Pugh's and Poisson's ratios. The calculated hydrogen storage capacities amount to 1.55 and 2.14 wt.% for Cs 2 RbAlH 6 and Rb 2 CaNiH 6 , respectively, with corresponding volumetric densities of 56.16 and 73.36 g H 2 /L, comparable to those reported for related hydride perovskites. Electronic structure calculations indicate that Cs 2 RbAlH 6 is an indirect‐gap semiconductor with a bandgap of 2.35 eV, while Rb 2 CaNiH 6 exhibits an indirect bandgap of 1.10 eV after inclusion of the Hubbard U. The optical response is characterized by pronounced absorption in the ultraviolet region, finite optical conductivity, and distinct plasmonic features. These results establish Cs 2 RbAlH 6 and Rb 2 CaNiH 6 as representative model systems for exploring structure‐property relationships in double perovskite hydrides relevant to hydrogen‐based energy applications.
Computational Design of M4GaC3 (M = V, Nb, Ta) MAX-Phases: Stability, Mechanical Strength, and Optical Response Under High Pressure and Temperature
I. Ouadha, M. H. Elahmar, H. Rached, M. Caid, D. Rached, et al.
Advanced Theory and Simulations, 2026
MAX phases, which combine metallic and ceramic characteristics, are promising candidates for operation in extreme environments owing to their exceptional structural and functional versatility. This study employs first principles density functional theory (DFT) to investigate the stability, mechanical anisotropy, and optical response of the novel M 4 GaC 3 (M = V, Nb, and Ta) MAX‐phases. All three compounds are confirmed to be thermodynamically and mechanically stable. A key finding is their outstanding performance, exhibiting ultra‐high stiffness and strong thermal resilience, which establishes their suitability for extreme thermomechanical conditions. Electronic structure analysis confirms metallic conductivity, while the optical spectra reveal high reflectivity in the visible and infrared ranges. These first‐principles predictions provide critical design insights, identifying the M 4 GaC 3 family as promising multifunctional materials for structural and functional roles in aerospace and high‐performance energy systems.
Pb2CoMoO6 as a Promising Energy Material: A First-Principles Perspective
M. Caid, E. Deligöz, D. Rached, H. Rached, H. Mansour, et al.
Journal of Inorganic and Organometallic Polymers and Materials, 2026
Lead-Free Cs2(Cd/Sn)BeCl6 Halide Double Perovskites: A Comprehensive First-Principles Study of Structural, Optoelectronic, and Thermoelectric Properties for Sustainable Energy Applications
Aissa Benkatlane, Djamel Rached, Messaoud Caid, Habib Rached, Engin Deligöz, et al.
Physica Status Solidi B Basic Research, 2026
Ab initio simulations based on density functional theory are employed to investigate the structural, electronic, mechanical, optical, and thermoelectric properties of Cs 2 ABeCl 6 (A = Cd, Sn) halide double perovskites. The results demonstrate that both compounds crystallize in the stable cubic Fm‐3m symmetry. Structural and thermodynamic stability are verified through the Goldschmidt tolerance factor ( t G ), octahedral factor ( μ ), modified tolerance factor ( τ ), formation energies (Δ E f ), and Born–Huang criteria. Mechanical property evaluations suggest ductility and significant anisotropy in both compounds. First‐principles calculations using the generalized gradient approximation indicate a direct bandgap of 1.98 eV for Cs 2 CdBeCl 6 and an indirect bandgap of 2.58 eV for Cs 2 SnBeCl 6 . Optical investigations reveal significant absorption, refractive index, extinction coefficient, energy loss spectra, and reflectivity features in the energy range of 0–13 eV, indicating strong interactions within the ultraviolet region. Thermoelectric properties are evaluated using the BoltzTraP code, revealing low thermal conductivities and figure of merit values close to 1 at room temperature, which demonstrates excellent thermoelectric performance. The synergy of semiconducting behavior, strong UV absorption, and high thermoelectric efficiency positions Cs 2 CdBeCl 6 and Cs 2 SnBeCl 6 as promising candidates for optoelectronic and energy applications. This work presents the first theoretical investigation of beryllium‐containing double perovskites, combining beryllium's unique mechanical stability with optoelectronic functionality.
Revealing the structural, elastic, magneto-electronic and thermoelectric properties of Sc2VIn full-Heusler alloy via DFT+U calculations
Messaoud Caid, Djamel Rached, Habib Rached, Youcef Rached
Indian Journal of Physics, 2025
Computational insights into α-M4GaC3 (M = Ti, Zr, and Hf) MAX-phases: Stability, properties, and applications
Habib Rached, Ismail Ouadha, Dibya Prakash Rai, Messaoud Caid, Nada Talal Mahmoud, et al.
Journal of the American Ceramic Society, 2025
MAX‐phase ceramics uniquely combine ceramic and metallic properties, making them ideal for high‐temperature and structural applications. In this study, first‐principle calculations were employed to investigate the stability, properties, and applications of ternary layered ceramic M 4 GaC 3 (M = Ti, Zr, and Hf) within the MAX‐phase family. Structural analysis confirmed the stability of the α‐polymorph, while phonon dispersion and elastic constant analyses revealed strong covalent bonding and mechanical strength, underscoring their suitability for high‐stress environments. The materials exhibited pronounced anisotropic mechanical behaviour, particularly under high pressure, further highlighting their resilience in extreme conditions. Low thermal conductivity and elevated melting points suggested their potential as thermal barrier coatings. Electronic structure examination demonstrated metallic behaviour, characterized by strong hybridization between d ‐states of transition metals and p ‐states of Ga/C. Optical analyses indicated high reflectivity in the infrared and visible ranges, along with strong ultraviolet (UV) absorption, positioning these materials as promising candidates for optical coatings and UV photodetectors. Overall, α‐M 4 GaC 3 MAX‐phases exhibited exceptional mechanical strength, thermal robustness, and unique electronic/optical properties, making them viable for aerospace, automotive, and energy applications in extreme environments.
Exploring the potential of Rb2XYH6 (XY = AlTl, NaGa, NaTl) double perovskite hydrides for hydrogen storage and energy harvesting via DFT
Messaoud Caid, Engin Deligöz, Hacı Ozisik, Habib Rached, Djamel Rached, et al.
International Journal of Hydrogen Energy, 2025
Multifunctional properties of ZrPdSn half-Heusler alloy: A first-principles study for sustainable technologies
R. Ghanim, H. Shanak, N. F. Alshaikh Mohammad, N. T. Mahmoud, H. Rached, et al.
Aip Advances, 2025
First-principles investigation of K2InSbZ6 (Z= I, Br, Cl, F) eco-friendly halide double perovskites: Structural, thermodynamic, optoelectronic, and thermoelectric properties for efficient energy harvesting applications
Abderrazak Boutramine, Samah Al-Qaisi, Norah Algethami, Salima Tastift, Amani H. Alfaifi, et al.
Physica B Condensed Matter, 2025
Comprehensive DFT study of K2TlZI6 (Z = Al, In) double perovskites: Structural stability and potential for optoelectronic and thermoelectric energy harvesting
Samah Al-Qaisi, Nazia Iram, N. Sfina, Abderrazak Boutramine, Hamad Rahman Jappor, et al.
Physica B Condensed Matter, 2025
Future Insights into Double Perovskites Ba2AlTMO6 (TM = W, Re, and Os) for Sustainable and Clean Energy Production: A DFT Investigation Using GGA, TB-mBJ, and HSE06 Methods
H. Rached, D. Rached, M. Caid, L. Amrani, Y. Rached, et al.
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Physical characteristics of Pb2FeSbO6 double perovskite for thermoelectric applications
Messaoud Caid, Djamel Rached, Engin Deligoz, Youcef Rached, Habib Rached, et al.
Physica B Condensed Matter, 2025
Effects of Cr Doping on the Physical Properties of Ga1−xCrxAs Alloys: An Ab Initio Study
Zine Elabidine Biskri, Mourad Moderres, Habib Rached, Messaoud Caid, Djamel Rached, et al.
Physica Status Solidi B Basic Research, 2025
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy
Adil Es‐Smairi, Samah Al‐Qaisi, N. Sfina, Abderrazak Boutramine, Hamad Rahman Jappor, et al.
Journal of Computational Chemistry, 2025
Ab initio investigation of the structural, mechanical, electronic, thermodynamic, and optical properties of V2FeNiGe2 and Hf2FeNiSb2 double half-Heusler compounds
Mohamed Diaf, Haroun Righi, Raouf Beddiaf, Yassine Djaballah, Habib Rached
Canadian Journal of Physics, 2025
First-Principles Investigation of the Electronic and Magnetic Properties of RhCo-Based Quaternary Heusler Alloys
R. Nourine, S. Abbaoui, M. Caid, H. Rached, D. Rached, et al.
Journal of Superconductivity and Novel Magnetism, 2025
DFT Analysis of Ba2NbRhO6: A Promising Double Perovskite for Sustainable Energy Applications
Soufyane Belhachi, Samah Al-Qaisi, Saidi Samah, Habib Rached, Abid Zaman, et al.
Journal of Inorganic and Organometallic Polymers and Materials, 2025
Beyond conventional half-metals: Gapless states and spin gapless semiconducting behavior in X2MnGa (X = Ti, Ir) Heusler compounds
N. Bouteldja, N. Hacini, I. Ouadha, H. Rached
Condensed Matter Physics, 2025
Spintronic Prospects of Half-Heusler Alloy MnAuSn: DFT and Hybrid Functional Studies of Magnetic and Electronic Properties
Theoretical Physics and Materials Physics Laboratory, Hassiba Benbouali University, Chlef, Algeria, N. Bouteldja, I. Ouadha, Magnetic Materials Laboratory, Djillali Liabes University, Sidi Bel-Abbes, Algeria, M. Traiche, et al.
Journal of Nano and Electronic Physics, 2025
First-principles calculations to investigate structural, elastic, electronic, magnetic, and optical properties of half-Heusler alloys RhVZ (Z = Bi, Te, Tl): using GGA and TB-mBJ potentials
A. Bahlouli, R. Arar, M. Bachiri, M. Caid, D. Rached, et al.
Indian Journal of Physics, 2025
Exploring the multifunctional potential of lead-free Na2LiTlZ6 (Z = Br, Cl) perovskites: a first-principles study of their photovoltaic and thermoelectric behavior
T. R. Hammad, Samah Al-Qaisi, Norah Algethami, Abderrazak Boutramine, Hind Saeed Alzahrani, et al.
Indian Journal of Physics, 2025
New luminescent solar concentrator windows using PMMA-InP/ZnS Nanohybrid coating films for green building applications
Mohammed Alyami, Nada T Mahmoud, Rached Habib, Samah El-Bashir
Materialia, 2024
DFT assessment on the future prospects of inorganic lead-free halide double perovskites Cs2ABI6 (AB: GeZn, SnBe) for energy conversion technologies
Messaoud Caid, Habib Rached, Djamel Rached, Hacı Ozisik, Engin Deligӧz, et al.
Computational Condensed Matter, 2024
Theoretical Investigation of a new Double Perovskites of Rb2CuSbZ6 (Z = F, Br, and I) for Sustainable Technologies
Samah Al-Qaisi, Nazia Iram, Abderrazak Boutramine, Afaf Khadr Alqorashi, Tahani A. Alrebdi, et al.
Journal of Inorganic and Organometallic Polymers and Materials, 2024
Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study
Messaoud Caid, Habib Rached, Djamel Rached, Youcef Rached
Journal of Molecular Modeling, 2024
Ab initio stability to efficiency study of SrGeO3 perovskite
Nada T. Mahmoud, Riad Shaltaf, Mohammed Alyami, Mazen Alshaaer, Rached Habib
MRS Energy and Sustainability, 2024
Correction to: Ab initio stability to efficiency study of SrGeO3 perovskite (MRS Energy & Sustainability, (2024), 11, 2, (647-658), 10.1557/s43581-024-00105-2)
Nada T. Mahmoud, Riad shaltaf, Mohammed Alyami, Mazen Alshaaer, Rached Habib
MRS Energy and Sustainability, 2024
The electronic structures, half-metallic ferromagnetism, optical, and thermoelectric responses of the Co-doped Au2S chalcogenide compound
Z. Nakoul, S. AL-Qaisi, H. Rached, M. Caid, H. Mancer, et al.
Computational Condensed Matter, 2024
A theoretical investigation on the new quaternary MAX-phase compounds (Zr1-xTix)3AlC2 (where x= 0-1)
Habib Rached, Ismail Ouadha
Advanced Materials and Nano Systems Theory and Experiment Part 3, 2024
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling
Lemya Amrani, Djillali Bensaid, Yahia Azzaz, Salem Hebri, Doumi Bendouma, et al.
Journal of Molecular Modeling, 2024
Performance enhancement of GaAs solar cells using green-emitting PMMA-InP/Zns nanohybrid downshifting layer
Mohammed Alyami, Nada T. Mahmoud, Rached Habib, Samah El-Bashir
European Physical Journal Plus, 2024
Comprehensive exploration of halide double perovskites Cs2BʹGeCl6 (Bʹ: Zn, Cd) for affordable energy technologies: a high-throughput investigation
M. Caid, D. Rached, Y. Rached, H. Rached
Optical and Quantum Electronics, 2024
A Density Functional Theory Exploration of Cs2B′B″I6 (B′B″: BeCa, BeSr, GeCd, GeBe, GeMg) Halide Double Perovskites for Optimal Solar Cell and Renewable Energy Applications
Messaoud Caid, Djamel Rached, Habib Rached, Youcef Rached
Physica Status Solidi B Basic Research, 2024
The half-metallic ferromagnetic and thermoelectric responses of the potential thermo-spintronic compounds CrTiRhZ (Z: Al or Si) QHA
D. Rached, L. Boumia, M. Caid, Y. Rached, A. A. Ait Belkacem, et al.
Indian Journal of Physics, 2024
Theoretical insight into the stability, magneto-electronic and thermoelectric properties of V2MnAs Heusler alloy
I. Bourachid, M. Caid, Y. Rached, D. Rached, H. Bouafia, et al.
Indian Journal of Physics, 2024
A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi
Samiha Dergal, Samah Al‐Qaisi, Habib Rached, Abdellah Ouerdane
International Journal of Quantum Chemistry, 2024
Theoretical investigation of the physical properties of spinel-type catalysts based on Scandium: CdSc2O4 and ZnSc2O4
Youcef Guermit, Kamel Hocine, Mohammed Drief, Tayeb Lantri, Hamza Rekab-Djabri, et al.
Optical and Quantum Electronics, 2024
Exploring the versatile properties of Cs2BʹGeF6 (Bʹ: Sn, Pb) double perovskites: Insights into their mechanical stability, optoelectronic potential, and high thermoelectric performance
M. Caid, D. Rached, Y. Rached, H. Rached
Physica B Condensed Matter, 2024
Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations
Messaoud Caid, Djamel Rached, Habib Rached, Youcef Rached
Journal of Molecular Modeling, 2024
Electronic structures and optical responses of Sb 2 S 3, Ag 2 S, AgSbS 2, and Ag3 SbS 3 compounds: an assessment of DFT calculations
A. Benslimane, S. Kouidri, H. Rached, M. El Keurti, S. Meliani, et al.
Indian Journal of Physics, 2024
PHOTODETECTORS PERFORMANCE OF NANOSTRUCTURED MATERIALS IN ANTIMONY III-V InGaAsSb/AlGaAsSb INTERBAND CASCADE STRUCTURES
Mohammed Traiche, Habib Rached, Rami Suleiman, Mouna Amara, Mohammed Hadj Meliani
Structural Integrity and Life, 2024
Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting
Samah Al‐Qaisi, Habib Rached, Tahani A. Alrebdi, S. Bouzgarrou, Debidatta Behera, et al.
Journal of Computational Chemistry, 2023
First principles study of the structural, elastic, magneto-electronic and thermoelectric properties of double perovskite Ba2ZrFeO6 in ferrimagnetic phase
M. Caid, Y. Rached, D. Rached, H. Rached
Computational Condensed Matter, 2023
A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)
B M Turki, H Righi, Y Rached, D Rached, M Caid, et al.
Pramana Journal of Physics, 2023
A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies
Samah Al-Qaisi, Habib Rached, Malak Azmat Ali, Zeesham Abbas, Tahani A. Alrebdi, et al.
Optical and Quantum Electronics, 2023
Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys
Mohamed Diaf, Haroun Righi, Habib Rached, Djamel Rached, Raouf Beddiaf
Journal of Electronic Materials, 2023
Theoretical study of thermal and magneto-electronic properties of YbX2 (X = Co and Fe) intermetallic compounds
Ali Bentouaf, Habib Rached, Ahmed Azzouz Rached
Energy Storage, 2023
DFT study of cobalt based quaternary full-Heusler compound for spintronics and thermoelectric technologies
Mohammed Mohammedi, Younes Naceur, Ali Bentouaf, Habib Rached
Energy Storage, 2023
DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6
M. Caid, D. Rached, S. Al-Qaisi, Y. Rached, H. Rached
Solid State Communications, 2023
First-Principles Calculation of the Half-Metallicity in the d0–d Half-Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications
Samiha Dergal, Habib Rached, Ahmed Arab Ait Belkacem, Hanane Saib, Tarik Hadji, et al.
Physica Status Solidi B Basic Research, 2023
A theoretical investigation of the lead-free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications
Samah Al‐Qaisi, Abdelazim M. Mebed, Muhammad Mushtaq, D. P. Rai, Tahani A. Alrebdi, et al.
Journal of Computational Chemistry, 2023
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations
Messaoud Caid, Youcef Rached, Djamel Rached, Habib Rached
Journal of Molecular Modeling, 2023
Thermomechanical analysis of the new ferromagnetic MAX-phase compound Mn2VSnC2: Insights from DFT calculations
I Ouadha, A Azzouz-Rached, H Rached, A Bentouaf, D Rached, et al.
Pramana Journal of Physics, 2023
The stability, mechanical, electronic, and thermal features of the new superhard double transition-metal mono-nitrides and mono-carbides compounds
K. Bendriss, H. Rached, I. Ouadha, A. Azzouz-Rached, A. Chahed, et al.
Indian Journal of Physics, 2023
DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices
Y. Rached, D. Rached, H. Rached, O. Cheref, M. Caid, et al.
European Physical Journal Plus, 2023
Effects of stacking periodicity on the structural, electronic, optical and thermoelectric properties of GaSb/InSb superlattices
Y. Rached, M. Caid, D. Rached, H. Rached, N. Benkhettou
Materials Science in Semiconductor Processing, 2023
Half-metallic ferrimagnetic characteristics of novel Ti2-based ternary Heusler alloys: DFT calculations
M. Drief, H. Rached, A. Bentouaf, Y. Guermit, D. Rached, et al.
Emergent Materials, 2023
First-principles calculations to investigate physical properties of orthorhombic perovskite YBO3 (B = Ti & Fe) for high energy applications
Ahmed Azzouz Rached, Ismail Ouadha, Mudasser Husain, Habib Rached, Hamza Rekab-Djabri, et al.
Rsc Advances, 2023
Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O
Hemza Mancer, Messaoud Caid, Habib Rached, Zakiya Nakoul, Djamel Rached
Revista Mexicana De Fisica, 2023
Density functional theory study on the magneto-electronic, mechanical, thermal, and transport properties of a novel Co2VGa0.5Al0.5 quaternary Heusler alloy
Ali Bentouaf, Younes Naceur, Habib Rached, Mohammed El Amine Belhadj, Brahim Aissa
Emergent Materials, 2022
First-principles prediction of asymmetric electronic structures, optoelectronic features, and efficiency for Sb2S3, Tl2S, TlSbS2, and TlSb3S5 compounds
S. Meliani, S. Kouidri, H. Rached, M. EL Keurti, M. Ould Moussa, et al.
Solid State Communications, 2022
DFT analysis of physical properties of quaternary MAX phase nitrides: (Fe0.5M0.5)2SiN (M = Cr & Mn)
Ahmed Azzouz-Rached, Muhammad Waqas Qureshi, Ismail Ouadha, Habib Rached, Tariq Hadji, et al.
Computational Condensed Matter, 2022
First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology
Samah Al-Qaisi, Muhammad Mushtaq, Sultan Alomairy, Tuan V. Vu, Habib Rached, et al.
Materials Science in Semiconductor Processing, 2022
The Stability and Electronic and Thermal Transport Properties of New Tl-Based MAX-Phase Compound Ta2TlX (X: C or N)
Youcef Rached, Ahmed Arab Ait Belkacem, Djamel Rached, Habib Rached, Messaoud Caid, et al.
Physica Status Solidi B Basic Research, 2022
First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6
Samah Al-Qaisi, Muhammad Mushtaq, Jamila S. Alzahrani, Huda Alkhaldi, Z.A. Alrowaili, et al.
Micro and Nanostructures, 2022
The stability analysis and efficiency of the new MAX-phase compounds M3GaC2 (M: Ti or Zr): A first-principles assessment
A.A. Belkacem, H. Rached, M. Caid, Y. Rached, D. Rached, et al.
Results in Physics, 2022
An extensive computational report on the quinary alloys Cu2Zn1−xCdxSnS4 for the solar cell systems: DFT simulation
A. Tagrerout, H. Rached, M. Drief, Y. Guermit, S. Al-Qaisi, et al.
Computational Condensed Matter, 2022
Magneto-electronic and thermoelectric properties of V-based Heusler in ferrimagnetic phase
I. Bourachid, Djamel Rached, H. Rached, A. Bentouaf, Y. Rached, et al.
Applied Physics A Materials Science and Processing, 2022
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half-Heusler alloys and Ti2RuPtSb2 double half-Heusler
Youcef Rached, Messaoud Caid, Mostefa Merabet, Salaheddine Benalia, Habib Rached, et al.
International Journal of Quantum Chemistry, 2022
Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices
Y. Rached, M. Caid, H. Rached, M. Merabet, S. Benalia, et al.
Journal of Superconductivity and Novel Magnetism, 2022
Theoretical investigation on the optoelectronic properties of Zr xSi1-xO2 tetragonal hypothetical alloys from zircon family
M. Ould Moussa, S. Kouidri, H. Rached, S. Haid, N. Beloufa, et al.
Applied Physics A Materials Science and Processing, 2022
Computational determination of structural, electronic, magnetic and thermodynamic properties of Co2HfZ (Z = Al, Ga, Si and Sn) full Heusler compounds for spintronic applications
H. Sadok Cherif, A. Bentouaf, Z.A. Bouyakoub, H. Rached, B. Aïssa
Journal of Alloys and Compounds, 2022
Electronic structure of short-period ZnSe/ZnTe superlattices based on DFT calculations
M. Caid, Y. Rached, D. Rached, O. Cheref, H. Rached, et al.
Condensed Matter Physics, 2022
Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases
Ahmed Azzouz-Rached, M.A. Hadi, Habib Rached, Tariq Hadji, Djamel Rached, et al.
Journal of Alloys and Compounds, 2021
High-throughput study of the structural, electronic, and optical properties of short-period (BeSe)m/(ZnSe)n superlattices based on DFT calculations
M. Caid, H. Rached, A. Bentouaf, D. Rached, Y. Rached
Computational Condensed Matter, 2021
Spin gapless semiconductor and nearly spin semimetal antiferromagnets: The case of the inverse Heusler compounds Mn2LiZ (Z = Al and Ga)
Tariq Hadji, Hafid Khalfoun, Habib Rached, Ahmed Azzouz-Rached
Materials Research Bulletin, 2021
Electronic structure, magnetic and structural properties of binary cubic C15 Laves phases PrX2 (X = Co and Fe): a first-principles study
Samira BELKHOUANE, Ali BENTOUAF, Habib RACHED, Zahira Amel BOUYAKOUB
Applied Physics A Materials Science and Processing, 2021
Investigation of Ruthenium based Full-Heusler compound for thermic, spintronics and thermoelectric applications: DFT computation
Mokhtar Berrahal, Ali Bentouaf, Habib Rached, Rezki Mebsout, Brahim Aissa
Materials Science in Semiconductor Processing, 2021
Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory
Ahmed Azzouz‐Rached, Habib Rached, Majibul Haque Babu, Tariq Hadji, Djamel Rached
International Journal of Quantum Chemistry, 2021
Theoretical insight of stabilities and optoelectronic features of Ru-based Heusler alloys: Ab-initio calculations
A. Guezmir, H. Rached, A. Bentouaf, M. Caid, N. Benkhettou, et al.
Computational Condensed Matter, 2021
The half metallic feature at high temperature of the novel half-Heusler alloys and their [100] oriented layered superlattices: A DFT investigations
Mohamed Hichem Elahmar, Habib Rached, Djamel Rached
Materials Chemistry and Physics, 2021
Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations
Habib Rached
International Journal of Quantum Chemistry, 2021
Ab-initio prediction of high TC half-metallic ferrimagnetism in Li-based Heusler compounds Mn2LiZ (Z = Si, Ge and Sn)
Tariq Hadji, Hafid Khalfoun, Habib Rached, Ahmed Azzouz-Rached
Computational Condensed Matter, 2021
Prediction of a new Sn-based MAX phases for nuclear industry applications: DFT calculations
Ahmed Azzouz-Rached, Md. Majibul Haque Babu, Habib Rached, Tariq Hadji, Djamel Rached
Materials Today Communications, 2021
Electronic structure and optoelectronic behavior of MgPbP2 chalcopyrite
S. Morsli, M. Caid, D. Rached, H. Rached, N. Benkhettou, et al.
Computational Condensed Matter, 2021
Investigation of Structural, Elastic, Electronic, Magnetic and Thermoelectric Proprieties for Mn2RhZ (Z = Al, Si and Ge) Full-Heusler Alloys
Y. Guermit, M. Caid, D. Rached, M. Drief, H. Rekab-Djabri, et al.
International Journal of Thermophysics, 2021
Electronic, optical, magnetic and thermoelectric properties of CsNiO 2 and CsCuO 2 : Insights from DFT-based computer simulation
A Belli, O Cheref, H Rached, M Caid, Y Guermit, et al.
Pramana Journal of Physics, 2021
The half metallic behavior at high temperature of highly spin-polarized V-based Heusler alloy: DFT calculations
A. Belasri, D. Rached, H. Rached, I. Bourachid, Y. Guermit, et al.
European Physical Journal B, 2021
First-principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half-Heusler compounds
Tayeb Zerrouki, Habib Rached, Djamel Rached, Messaoud Caid, Oualid Cheref, et al.
International Journal of Quantum Chemistry, 2021
A Theoretical Analysis of Physical Properties and Half-Metallic Stability under Pressure Effect of the ScNiCrZ (Z = Ga, Al, In) Heusler Alloys
I. E. Rabah, H. Rached, M. Rabah, D. Rached, N. Benkhettou
Spin, 2021
The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound
Ahmed Azzouz-Rached, Habib Rached, Ismail Ouadha, Djamel Rached, Abderrahmane Reggad
Materials Chemistry and Physics, 2021
Spin Gapless Semiconductor Behavior in d°-d Half-Heusler CrSbSr: Potential Candidate for Spintronic Application
H. Saib, S. Dergal, H. Rached, M. Dergal
Spin, 2020
DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy
Tariq Hadji, Hafid Khalfoun, Habib Rached, Youcef Guermit, Ahmed Azzouz-Rached, et al.
European Physical Journal B, 2020
Insight into the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 (A = Li, Na, K, Rb, and Cs)
I. Bourachid, M. Caid, O. Cheref, D. Rached, H. Heireche, et al.
Computational Condensed Matter, 2020
Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2
Ismail Ouadha, Habib Rached, Ahmed Azzouz-Rached, Abderrahmane Reggad, Djamel Rached
Computational Condensed Matter, 2020
Theoretical investigation of magnetic, electronic, thermoelectric and thermodynamic properties of Fe2TaZ (Z= B, In) compounds by GGA and GGA+U approaches
Youcef Guermit, Mohammed Drief, Tayeb Lantri, Abdallah Tagrerout, Habib Rached, et al.
Computational Condensed Matter, 2020
Theoretical Studies of the Structural, Electronic and Magnetic Properties of the CoFeCeZ (Z = P, As and Sb) Quaternary Heusler Alloys
F. N. Gharbi, I. E. Rabah, M. Rabah, H. Rached, D. Rached, et al.
Spin, 2020
The Structural, Electronic, Optical and Thermo-Electric Properties of Oxynitride Perovskite CaTaO2N
K. Hocine, O. Cheref, K. Bettine, D. Rached, S. Benalia, et al.
Spin, 2020
Full potential study of the structural, electronic and optical properties of (InAs)m/(GaSb)n superlattices
M. Caid, D. Rached, O. Cheref, H. Righi, H. Rached, et al.
Computational Condensed Matter, 2019
DFT calculations of structural, optoelectronic and thermodynamic properties of B x Al 1-x P alloys
A. Settouf, H. Rached, N. Benkhettou, D. Rached
Computational Condensed Matter, 2019
The effect of Lanthanide doping on the structural, elastic, thermodynamic and electronic properties of YBi: An ab-initio study
M.E.A. Belhadj, H. Rached, D. Rached, S. Amari
Computational Condensed Matter, 2018
Magneto-electronic, mechanical and thermodynamic properties of full-Heusler alloys Cr2GdGe1-xSnx
I. Asfour, H. Rached, D. Rached, M. Caid, M. Labair
Journal of Alloys and Compounds, 2018
First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In)
M. Drief, Y. Guermit, N. Benkhettou, D. Rached, H. Rached, et al.
Journal of Superconductivity and Novel Magnetism, 2018
Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation
H. Rached, S. Bendaoudia, D. Rached
Materials Chemistry and Physics, 2017
Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3
H. Benmhidi, H. Rached, D. Rached, M. Benkabou
Journal of Electronic Materials, 2017
Elastic and electronic properties calculations of the filled skutterudite CeOs4P12
M Merabet, L Djoudi, S Benalia, F Dahmane, M Boucharef, et al.
Journal of Physics Conference Series, 2016
A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca5(PO4)3F) and Lithium Disilicate (Li2Si2O5) Components Forming Dental Glass–Ceramics: First Principles Study
Z. E. Biskri, H. Rached, M. Bouchear, D. Rached, M. S. Aida
Journal of Electronic Materials, 2016
Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
M. Labair, H. Rached, D. Rached, S. Benalia, B. Abidri, et al.
International Journal of Modern Physics C, 2016
Investigation of electronic structure, magnetic properties and thermal properties of the new half-metallic ferromagnetic full-Heusler alloys Cr2GdSi1-xGex: An ab-initio study
I. Asfour, H. Rached, S. Benalia, D. Rached
Journal of Alloys and Compounds, 2016
Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi
M.H. Elahmar, H. Rached, D. Rached, S. Benalia, R. Khenata, et al.
Materials Science Poland, 2016
Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices
M. Caid, H. Rached, D. Rached, R. Khenata, S. Bin Omran, et al.
Materials Science Poland, 2016
Theoretical investigation of the structural, electronic, magnetic and elastic properties of binary cubic C15-Laves phases TbX2(X = Co and Fe)
A. Bentouaf, R. Mebsout, H. Rached, S. Amari, A.H. Reshak, et al.
Journal of Alloys and Compounds, 2016
Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations
M. Benkabou, H. Rached, A. Abdellaoui, D. Rached, R. Khenata, et al.
Journal of Alloys and Compounds, 2015
Structural, mechanical, electronic and magnetic properties of a new series of quaternary Heusler alloys CoFeMnZ (Z=Si, As, Sb): A first-principle study
M.H. Elahmar, H. Rached, D. Rached, R. Khenata, G. Murtaza, et al.
Journal of Magnetism and Magnetic Materials, 2015
A first principle study of phase stability, electronic structure and magnetic properties for Co2-xCrxMnAl Heusler alloys
H. Rached, D. Rached, R. Khenata, B. Abidri, M. Rabah, et al.
Journal of Magnetism and Magnetic Materials, 2015
Computational study of structural, elastic and electronic properties of lithium disilicate (Li2Si2O5) glass-ceramic
Zine Elabidine Biskri, Habib Rached, Merzoug Bouchear, Djamel Rached
Journal of the Mechanical Behavior of Biomedical Materials, 2014
First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
H. Rached, D. Rached, S. Benalia, A.H. Reshak, M. Rabah, et al.
Materials Chemistry and Physics, 2013
First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds
N. Moulay, H. Rached, M. Rabah, S. Benalia, D. Rached, et al.
Computational Materials Science, 2013
Structural, electronic and mechanical properties of RuO 2 from first-principles calculations
N. Mehtougui, D. Rached, R. Khenata, H. Rached, M. Rabah, et al.
Materials Science in Semiconductor Processing, 2012
Study of structural, elastic and electronic properties of GdX (X = Bi, Sb) compounds using LSDA and LSDA + U approach
N. Boukhari, B. Abidri, S. Hiadsi, D. Rached, M. Rabah, et al.
Computational Materials Science, 2011
Structural stabilities, elastic, and electronic properties of iridium mononitride: A first-principles study
H. Rached, D. Rached, R. Khenata, S. Benalia, M. Rabah, et al.
Phase Transitions, 2011
Full potential calculation of structural, elastic properties and high-pressure phase of binary noble metal carbide: Ruthenium carbide
B. Abidri, M. Rabah, D. Rached, H. Baltache, H. Rached, et al.
Journal of Physics and Chemistry of Solids, 2010
Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite
H. Rached, D. Rached, M. Rabah, R. Khenata, Ali H. Reshak
Physica B Condensed Matter, 2010
Prediction of stabilities phase and elastic properties of Palladium Carbide
M. Rabah, S. Benalia, D. Rached, B. Abidri, H. Rached, et al.
Computational Materials Science, 2010
Prediction study of the structural, elastic, electronic and optical properties of the antiperovskite BiNBa3
D. Rached, M. Hichour, M. Rabah, S. Benalia, H. Rached, et al.
Solid State Communications, 2009
First-principles calculations of structural, elastic and electronic properties of Ni2MnZ (Z = Al, Ga and In) Heusler alloys
H. Rached, D. Rached, R. Khenata, Ali H. Reshak, M. Rabah
Physica Status Solidi B Basic Research, 2009
Elastic stability, electronic structure and optical properties of PtN2 with pyrite and fluorite structures
N. Bettahar, S. Benalia, D. Rached, M. Ameri, R. Khenata, et al.
Journal of Alloys and Compounds, 2009

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