Jabar Abderrahim

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Verified

Jabar verified their affiliation via an institutional email.

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• Professor
• Professor at University of Hassan II Casablanca

This work tackles the structural and electronic features of the tetragonal compounds Mg2H3X (X = Br, Cl) using LSDA + mBJ within the framework of density functional theory (DFT). For Mg2H3Cl structural optimization gave a0 = 3.894 Å, c0 = 7.745 Å and a0 = 3.870 Å, c0 = 7.839 Å for Mg2H3Br. Differences of ionic radii are the reasons for explaining t...

In this study, the structural, elastic, mechanical, electronic, optical, and vibrational properties of the quaternary Heusler compound LiScNiGe were investigated using density functional theory (DFT) under pressures ranging from 0 to 100 GPa. The structural analysis shows that as pressure increases, the lattice parameter of LiScNiGe decreases from...

In the current study, a new Ca2H4 metal hydride material was explored for the first time, and its potential physical properties for hydrogen storage and optoelectronic applications were investigated. These calculations were carried out using a density functional theory (DFT). The Ca2H4 material has a trigonal phase structure, with optimized lattice...

This research investigates the halide double perovskite Rb 2 GeBr 6 as a promising candidate for photovoltaic and thermoelectric applications. Its structural, mechanical, dynamic, optical, and electronic characteristics, as well as its photovoltaic performance, were examined using density functional theory (DFT). Additionally, the thermoelectric pr...

This work investigates the structural, elastic, mechanical, electronic, optical, and thermoelectric properties of the novel inorganic halide perovskite compound LiBeI3 using density functional theory (DFT) within the Wien2k package. Our theoretical analysis provides fundamental insights into the nature of this compound, revealing that LiBeI3 is a s...

Solar energy is pivotal for sustainability, combating climate change, and improving energy security, as it harnesses the sun’s renewable power, reduces glasshouse gas emissions, and fosters economic growth. Cs2AgGaBr6 double-perovskite photovoltaic materials are promising lead-free alternatives to traditional perovskite solar cells, offering enhanc...

This study investigates the electronic, optical, and thermoelectric properties of Ca2H3Br using density functional theory (DFT) within the LSDA+mBJ approach as implemented in the Wien2k package. Structural analysis confirms that Ca2H3Br crystallizes in the space group. Electronic band structure calculations reveal that Ca2H3Br is a p-type semicondu...

In this study, we present a comprehensive investigation of the mechanical, electronic, optical, and thermodynamic properties of MoX6 (X = Cl or Br) using first-principles calculations within the Wien2k framework, which is based on the full-potential linearized augmented plane wave (FPLAPW) method. Our approach incorporates the GGA+SOC+U formalism,...

This study investigated the structural, electronic, optical, thermodynamic, and thermoelectric properties of the Bi2Se3 compound when strains along distinct crystallographic directions. This compound showed a p-type semiconductor nature with a bandgap of 0.77 eV. The anisotropic behavior of the material has also been examined, providing insights in...

This study presents a comprehensive investigation of the structural, electronic, optical, thermodynamic, and thermoelectric properties of the halide double perovskite Cs2CeCl6 using density functional theory (DFT) with the LSDA + mBJ approach in the Wien2k package. Our work is the first to explore the electronic properties of Cs2CeCl6, identifying...

The present work uses first-principles methods to investigate the structural, electronic, optical, and thermoelectric properties of the perovskite MoMnO3. This research utilizes density functional theory (DFT) within the Wien2k code. The structure of MoMnO3 has a trigonal symmetry, with typical lattice parameters of a0 = b0 = 5.456 Å and c0= 14.867...

The Fullerene C18 is one of the most active types of nanostructures used as an active ingredient in several applications. This study used Monte Carlo simulations to investigate the magnetic properties of mixed 3/2 and 2 in the fullerene C18 systems. We first perform a theoretical analysis of the ground state phase diagrams. Indeed, we only present...

This paper studies the nano-diamond structure, commonly known as the ultra-dispersed diamond (UDD) structure. This diamond-decorated system is formed with the mixed spins S = 2 and σ = 3/2. This study uses the Monte Carlo simulations (MCS) under the Metropolis algorithm. We envisaged both the first nearest-neighbor interactions and the second neare...

This study investigates the fundamental physical properties of the CsNaICl compound using density functional theory (DFT) calculations performed with the Wien2k software package. The analysis encompasses the structural, elastic, electronic, optical, and thermoelectric properties of the alloy. The studied material exhibits tetragonal symmetry, chara...

One of the most active classes of nanostructures is Fullerene C$_{20}$, which has been exploited as an active component in significant applications. In this investigation, we used Monte Carlo simulations to investigate the magnetic and magnetocaloric properties of the mixed spins 2 and 3/2 Fullerene C$_{20}$ system. Ferrimagnetic and ferromagnetic...

Using local density approximation functional computations, LSDA (local spin density approximation) and mBJ (modified Becke-Johnson) for exchange-correlation interactions, we examined the combination CeCu2Si2, concentrating on its many physical properties. This work used the WC-GGA method to compute the elastic characteristics of CeCu2Si2 material,...

Efficient hydrogen storage is essential for its use as an energy source. Considering the various methods, hydrogen storage in solid materials shows great promise but requires further research. This study employs density functional theory using the Wien2k, with the LSDA method to determine the stability of this storage mode, and LSDA + mBJ to calcul...

The structural, electronic, optical and thermodynamic properties of the halide perovskite material Cs2AgBiCl6 have been investigated using the density functional theory (DFT) method. As a first step, the structural properties of Cs2AgBiCl6 were examined to determine an optimized lattice constant, which was then used to calculate other physical prop...

This study explores the properties of NaMgMn2O4 spinel oxide, focusing on its structural, magnetic, electronic, optical, and thermoelectric characteristics through density functional theory (DFT) calculations using the Wien2k package. The results reveal that NaMgMn2O4 is a semiconductor with spin-dependent band gaps, where the spin-up state has a b...

This study presents an in-depth investigation into the physical properties of X2H3I (X = Ca or Sr) compounds, using density functional theory (DFT) as implemented in the Wien2k package. The analysis spans a range of properties, including structural, electronic, optical, and thermoelectric characteristics. The electronic structure calculations revea...

This study investigates the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations. Ca(InP)2 is a compound with promising materials science and electronics applications. Using the density functional theory (DFT) with Generalized Gradient Approximation (GGA) and modified Becke–Joh...

Context Nowadays, Perovskite materials with diverse compositions and structures have garnered signifcant attention for their potential applications across various industrial and technological felds. Here, we investigated the structural, electronic, optical, thermodynamic, thermoelectric, and magnetic properties of perovskite PrFeO3 using density fu...

Half-Heusler alloys are among the most promising thermoelectric materials for medium- and high-temperature waste heat recovery applications. This study investigates the physical properties of Half-Heusler compounds XBrH, with X = Sr, Ca, and Mg. We explored the structural, electronic, optical, and thermoelectric properties of these compounds using...

In this study, we explore the electronic, thermodynamic, and optical properties of the compound RbScO₂ using density functional theory (DFT) and incorporating a U-correction term, known as the Hubbard correlation energy. This approach enables us to gain an in-depth understanding of the band structure, density of states, and specific optical propert...

In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations under the mBJ-GGA approximation. In addition, we applied the norm-conserving pseudo-potentials without spin-orbi...

The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the tetragonal X2CoH5 (X = Ca, Sr) hydrogen storage compounds were thoroughly examined using first-principles calculations. The negative formation enthalpies (−76.03 kJ/mol.H for Ca2CoH5 and −72.55 kJ/mol.H for Sr2CoH5) highlight the structural stability of thes...

This study investigates the physical properties of the rare earth XFe5 (X=Sm, Dy, or Nd) materials. Our analysis encompasses these compounds' structural, electronic, thermodynamic, and optical characteristics using density functional theory (DFT) as implemented in the Wien2k software package. The GGA+SOC+U method was employed to determine the excha...

The research focused on investigating the structural, elastic, electronic, optical, and thermoelectric characteristics of the CaMg2As2 compound. To inspect these properties, the density functional theory (DFT) method has been applied via the Wien2K code. The electronic analysis revealed that the CaMg2As2 compound demonstrates semiconductor behavior...

This work comprehensively studies the electronic, structural, optical, thermodynamic and thermoelectric properties of the Co2CrBi Heusler compound for both ferromagnetic and antiferromagnetic phases. The calculation is based on the Full-potential Linearized Augmented Plane-Wave (FP-LAPW) method by using the "WIEN2k" code, with the Generalized Gradi...

In this study, we have employed the density functional theory to investigate the structural, electronic, optic, and thermoelectric properties of the new Half Heusler EuFeSb alloy. We have explored the structural properties of the EuFeSb alloy and their stability. Our results revealed that the ferromagnetic phase is more favorable and stable when co...

Herein, the structural, optical, electronic and thermoelectric properties of the NaAs3P5 were investigated by Ab-initio calculations. The electronic results of NaAs3P5 showed that this compound has a metallic characteristic. The optical response of this compound has been studied using optical parameters such as complex dielectric function, refracti...

We explored the magnetic and magnetocaloric properties of the C56 Fullerene-like system formed by the mixed spins 2 and 3/2. We applied Monte Carlo simulations using the Metropolis algorithm and show the effects of different physical parameters. We also established the ground state phase diagrams, at zero reduced temperature, in different planes fo...

In this paper, we investigate the electronic, thermodynamic, Elastic and optical properties of the compound Li2CuO2 by using the density functional theory (DFT) under the Hubbard correction term U. Such approach allows us to gain an in-depth apprehension of the band structure, density of states, as well as the specific optical properties of compoun...

In this research, the physical properties of the inverse-spinel Li2RuSn4 compound have been investigated using ab-initio computational methods within the Wien2k package. The LSDA+mBJ approach was employed to determine the exchange-correlation potential. The compound was found to exhibit metallic and nonmagnetic behavior in terms of electronic prope...

The fullerene C24 is one of the most active types of nanostructures and has been used as an active component in important applications. In this study, we investigated the magnetic characteristics of the mixed spins 5/2 and 3/2 of the Fullerene C24 system using Monte Carlo simulations. We start by offering a theoretical analysis of ground state phas...

Perovskites represent distinctive materials suitable for both transport and optoelectronic applications, harnessing renewable resources to produce energy. In this study, the perovskite Li2SnI6 has been explored, focusing on a comprehensive analysis of its physical properties under strain. The encompassed investigation of the structural, elastic, el...

As new materials, the ternary chalcogenides have recently brought scientists' attention. These materials are a novel class of semiconducting chemical compounds. They allow the increase of the photo-conversion efficiency, the performance, and the cheap energy cost. Such materials also provide a wide range of physical and chemical applications. The u...

In this study, we employed theoretical calculations within the Density Functional Theory (DFT) framework using the GGA + SOC + U approach to explore the various properties of the Perovskite CsCdI3. Specifically, we investigated its structural, magnetic, electronic, optical, and thermoelectric characteristics. Using optimized lattice parameters, our...

In this study, our primary objective is to examine the effect of strain on the HfO2 compound, delving into its diverse array of physical attributes. Our investigation encompassed an exploration of its structural, electronic, optical, thermodynamic, and thermoelectric characteristics, both under tensile and compressive strain conditions. To undertak...

Using the DFT we investigated the optical, structural and electronic properties of Ca3Ti2O7 with the full-potential linearized augmented plane-wave (FP-LAPW) approach with the code “Wien2k”. The lattice constants of Ca3Ti2O7 have been derived by the GGA-PBE approximation. We obtained an indirect energy band gap value of Eg = 1.774 eV between N and...

In this work, we applied Monte Carlo simulations under the Metropolis algorithm to study the magnetic and magneto-caloric properties of the fullerene C36 system formed with mixed spins: 2 and 5/2. We inspected the effects of not only the crystal magnetic field but also the external magnetic field and the coupling interaction between spins. In the f...

In this work, we report on a comparative study of the structural, optical, and elastic properties of SrTiSe3 and SrZrSe3 compounds using the DFT method. The lattice constants of the compounds are calculated using the GGA-PBE approximation and the hybrid functional Heyd, Scuseria, and Ernzerhof (HSE). The properties of the SrTiSe3 and SrZrSe3 materi...

Density functional theory (DFT) was employed to perform an ab-initio study of new hydrogen storage materials NaXH3 (X = Ti, Cu) using the Generalized Gradient Approximation (GGA) and CASTEP package. The structural, electronic, elastic, optical, and hydrogen storage properties of NaTiH3 and NaCuH3 were calculated within the Pm-3m cubic-perovskite ph...

In this work, we used Monte Carlo simulations to illustrate the magnetic properties of the structure of fullerene C36 formed with the mixed spins 3/2 and 1. We applied the reduced crystal field, the reduced external magnetic field, and the different reduced coupling interactions between the mixed spins of the studied system. In the absence of any t...

This study showcases the intriguing electronic, optical, and thermodynamic properties of Nb3Cl8, an exceptional class of two-dimensional (2D) crystalline materials renowned for their Kagome structure and an exceptional band arrangement featuring remarkably flat energy bands. Nb3Cl8 was found to be a semiconductor with a narrow bandgap energy of 1.2...

This study presents a thorough theoretical investigation into the intrinsic properties of Sr2RuO4 material that has garnered significant attention due to its half-metallic nature. Utilizing advanced Density Functional Theory (DFT) simulations, the examination of the electronic, optical, and thermoelectric properties provides insights into the funda...

α-RuCl3 constitutes a fascinating system that exhibits intriguing Kitaev physics. In this study, we investigate the electronic, optical, and magnetic properties of the Kitaev spin liquid candidate α-RuCl3 by employing ab-initio calculations with an emphasis on the anisotropic effect. α-RuCl3 was found to be a semiconductor with a band gap energy of...

First-principles calculations were employed to examine the physical properties of the Full Heusler Nb2RuSi Alloy. The structural analysis unveiled the stability of the Full Heusler Nb2RuSi alloy in a non-magnetic state. Regarding electronic properties, the calculations of the total density of states and band structures demonstrated that this alloy...

Soil erosion and sediment transport by runoff are among the largest environmental problems threatening agricultural lands in the world. Their often irreversible degradation is a major source of socio-economic imbalance in vulnerable areas. The management and control of soil loss in these areas are essentially based on erosion rate modeling generall...

In this research, we investigate the impact of strain on the optoelectronic and thermoelectric properties of the NaGeI 3 perovskite by employing a combination of density functional theory (DFT) and Boltzmann transport theory. Initially, we examine the NaGeI 3 material’s structural, electronic, and optical properties using the generalized gradient a...

This manuscript reports the computational study of three new perovskite-type hydrides for solid-state hydrogen storage technology. Herein, Density Functional Theory (DFT) has been implemented within CASTEP code to probe the structural, electronic, mechanical, optical and hydrogen storage properties of MgXH3 (X = Al, Sc and Zr). Thermodynamic stabil...

In this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi-conductor (SM) and half-metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the phy...

The structural, electronic, magnetic, magnetocaloric, and thermoelectric properties of the SrXO3 (X = Mn and Fe) perovskite compounds were investigated using first-principles calculations. It was observed that the SrXO3 compounds are G-anti-ferromagnetic perovskites with partial magnetic moment with a value of 2.7 μB and 2.4 μB for Mn-3d and Fe-3d...

First-principles calculations have been used to determine the properties of the new CrEuAu2 alloy by using the GGA+SOC+U approach. We deduced and discussed the structural, electronic, optical, magnetic, and thermoelectric characteristics of the CrEuAu2 compound. The structural analysis revealed the stability of CrEuAu2 in the ferromagnetic state. R...

Quantum spin liquids (QSLs), known for their competing interactions that prevent conventional ordering, exhibit emergent phenomena and exotic properties resulting from quantum correlations. Despite these recent advancements of QSLs, a significant portion of the optical and thermodynamic properties in the Kagome lattice remains unknown. In addition,...

First-principles calculations and Monte Carlo simulations were employed to examine the properties of the MnCoBi Half-Heusler alloy across various domains, including its structural, electronic, optical, thermodynamic, magnetic and magnetocaloric characteristics. The structural analysis unveiled the stability of MnCoBi in a ferromagnetic state. Regar...

In this study, we employed Monte Carlo simulations to investigate the magnetic properties of C30 fullerene with mixed spins, where S = 2 and σ = 1 Ising system. We explored the ground-state phase diagrams to establish a foundational understanding of its magnetic behaviors. Magnetization and magnetic susceptibility were studied as functions of reduc...

The magnetic and magnetocaloric properties of a zigzag triangular nano-graphene with Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interactions in the mixed 1 and 3/2 spins are studied with the aid of the Monte Carlo investigations. The thermal magnetizations and the magnetic susceptibilities are considered. The phase diagram of the system and the...

In this work, we investigate the effects of biaxial and uniaxial tensile strains on the electronic, optical, thermodynamic, and thermoelectric properties of the LiCu3Bi5 the first-principles density-functional theory. The electronic band structures indicate that this compound is a metal. The thermodynamic analysis of the Debye temperature data show...

In this work, we present a study of the structural, optical, elastic, thermoelectric and thermodynamic properties of iridium manganese (IrMn) using the code “WIEN2k” with the full potential linearized augmented plane wave (FP-LAPW) method. The lattice constants of the IrMn compound are calculated by the generalized gradient approximation with Perde...

The Wien2K software is utilized to predict electronic and thermodynamic properties of α-CsPbI3 using the FPLAPW method. Various methods, including GGA, LSDA-mBJ, and GGA + SOC, are employed to address exchange energy and correlation effects. Results show that CsPbI3 has a band gap of 1.73 eV (GGA-PBE), increasing to 2.53 eV (LSDA-mBJ) and decreasin...

The hexaboride EuB6 has been proven to have qualities that theoretically travel from being electronic to being magneto‐caloric. Under GGA‐PBE and GGA + SOC + U schemes, first‐principles calculations have been used to examine the electronic band structure and density of states. The magnetic moment and the interaction constant have each been calculat...

In this study, we present a DFT approach to the tungsten chalcogenides WSe2 and WTe2 physical properties by using the “WIEN2k” package. The lattice constants of the studied compounds are calculated in the framework of the GGA-PBE approximation. In particular, we studied and discussed the magnetic properties of the WX2 compounds (X = Se and Te). We...

Using first-principles density-functional theory (DFT), this study thoroughly investigates the effects of biaxial and uniaxial tensile strains on the electronic, optical, and thermoelectric properties of the perovskite ScBiTe3. This latter compound is a semiconductor material, according to its electronic band structures, with an indirect bandgap va...

In this paper, we study the magnetic and thermodynamic properties of the Bethe-Lattice system using Monte Carlo simulations for the Heisenberg model. The magnetizations and specific heat of the system are derived from several reduced biquadratic exchange interactions. Transition temperatures are obtained and discussed. The magnetizations as a funct...

In this paper, we studied the magnetism of Fe2N, using the ab initio and Monte Carlo studies. The magnetic moment and the exchange couplings are deduced by ab initio calculations. The obtained density of states is not symmetrical with respect to the axis of energy proving the ferromagnetic character of this compound. Any gap energy, at the Fermi le...

In this paper, we have investigated the electronic, magnetic, magnetocaloric, and thermoelectric properties of the anti-perovskite material SnMn3N using density functional theory (DFT) calculations and Monte Carlo simulations. We observed a second-order phase transition at a temperature of T = 480 K. Firstly, we studied the structural and electroni...

By using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1−xMgxSe ternary alloys was systematically investigated. The generalized gradient approximations of Perdew–Burke–Ernzerhof (GGA-PBE) have been used to illustrate the exchang...

Using the frst-principles full-potential linearized augmented-plane-wave method with the GGA-PBE approximations, we have explored the structural, elastic, electronic, and optical characteristics of Co2−xVxFeGe. Our investigation reveals that the compound Co1.25V0.75FeGe exhibits ideal half-metallic ferromagnetism. Additionally, the compound Co2−x...

Herein, the structural, electronic, optical, and thermoelectric properties of the double perovskite K2CuRhX6 (X = Cl or I) were examined by theoretical calculations in the framework DFT with the GGA-PBE approach. With the optimized lattice parameters, the results showed that K2CuRhCl6 and K2CuRhI6 exhibit a semiconducting nature with an indirect ba...

This work aims to study the optoelectronic and thermoelectric properties of the new perovskites LiSnX3 (X=Br or I). This study is carried out by using the density functional theory (DFT) combined with the Boltzmann transport theory. First, the investigation of the structural, electronic and optical properties of such materials, using the Generalize...

This paper explores the photovoltaic and thermoelectric properties of composites consisting of NaSnX3 (X = Br or I). The study uses density functional theory in conjunction with the Boltzmann Transport Theory. Initially, the structural, electronic, and optical properties of the materials are inspected using the generalized gradient approximation (G...

In this paper, we report the magneto-caloric properties of the Graphdiyne structure with mixed 3/2 and 1 spins investigated by Monte Carlo simulations. Such calculations were performed under the Metropolis algorithm. We illustrate the magnetizations and dM/dT of the Graphdiyne system with these mixed spins. It is found that the magnetic entropy of...

In this work, using the Monte Carlo study, we illustrated the magnetic and magnetocaloric properties of the L-graphdiyne system with mixed 5/2 and 3/2 spins. We obtain magnetizations and magnetic susceptibilities of the system. The Neel temperature and the reduced compensation temperature are determined. The magnetic entropy changes of L-graphdiyne...

Motivated by solar energy activities, we investigate X2 ZnGeS4 (X = Ba, Mg, Sr) semi-conductors using the density functional theory (DFT) calculations implemented in WIEN2K package and Boltzmann theory with the BoltzTraP code. Precisely, we study the electronic, the optical and the thermoelectric properties of such a family of materials using the g...

We have studied the effects of uniaxial strain on the electronic and optical properties in CsPbI3 perovskite using density functional theory. The unstrained CsPbI3 has a band gap energy of 1.63 eV. We have applied a compressive and tensile strain (− 5% to 5%) in each of the three crystallographic directions independently. We have observed an anisot...

In this work, we propose and investigate certain physical properties of a new absorber material Ca2ZnGeS4 (CaZGS) using the density functional theory (DFT) computations implemented in WIEN2K package. Precisely, we first study the structural, the electronic, and the optical properties of CaZGS with the generalized gradient approximation (GGA) and th...

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The generalized gradient approximations of Perdew-Burke-Ernzerhof (GGA-PBE) have been used to illustrate the exchange c...

In this work, we investigated the physical properties of the Quaternary Full-Heusler alloy FeCuMnSi, including: the structural, magnetic, electronic, optical, and thermoelectric characteristics using the density functional theory (DFT) that has been implemented in the Wien2k package. The exchange-correlation potential has been performed in combinat...

Using the density functional theory (DFT) computations implemented in WIEN2K package and Boltzmann theory with the BoltzTrap code, we study certain physical properties of a new class of Cu2SrXSe4 (X = Ge, Si, Sn) materials. Concretely, we investigate the electronic, the optical and the thermoelectric aspects of such materials from the generalized g...

The magnetic phase transition and magnetic properties in zigzag triangular nanographenes (ZTN) with mixed spins 2 and 5/2 are studied by Monte Carlo simulation. The ground state phase diagrams of ZTN are obtained under effect crystal fields, magnetic field, and exchange interactions. The thermal magnetizations and magnetic susceptibilities of ZTN a...

The electronic structure, magneto-optic properties of two systems: Sr2FeReO6 and Sr2CrWO6 are investigated using the FPLAPW employing the GGA approximation. Our results show that the two systems have a half metallic character. The obtained magnetic moments indicate that first is ferromagnetic, while the second is ferrimagnetic. The DFT was used to...

In this paper, we are studied the electronic, structural, optical, dielectric and thermodynamic properties of Bi2CaX2 (X = Mg and Mn) with full-potential linearized augmented plane-wave (FP-LAPW) method, by using the “WIEN2k” code. The lattice constants of Bi2CaX2 compounds are calculated by using the GGA-PBE approximation. We are found the first o...

In this work, we study the magnetic properties of a nano-borophene structure consisting of mixed spins (S = 2, σ = 5/2) with the defects. We have used the Monte Carlo simulation (MCS) based on the Metropolis algorithm. The ground-state phase diagrams, the critical and compensation temperatures and the hysteresis cycles were also established for sev...

The optical and dielectric properties of plasmonic of Fe2O3/Au and Fe3O4/Au core/shell nanoparticles were studied using Finite Element computational approach. The optical response of these nanostructures was investigated through the computation of the real and the imaginary parts of the effective dielectric permittivity and the absorption cross-sec...

We examined the structural and magnetoelectronic properties of MnBO3 and LiMnBO3 with ab initio calculations. Along [0 0 1] direction, based on the density functional theory (DFT) approach and using the full potential linearized augmented plane wave method, polarized spin and spin‐orbit exchange interaction is used in our simulation for LiMnBO3 wit...

The magnetocaloric effect, electronic structure and magnetic properties of High Entropy Alloys AlCo x Cr[Formula: see text]FeNi ([Formula: see text]) were calculated using the Monte Carlo simulation, the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA), method of linear augmented plane wave (FPLAPW) within...

It was reported in recent experimental studies that the stratified triangular system Sr3CuSb2O9 presents a quantum spin liquid without a gap and this phase of matter is well researched. The exchange interactions between the magnetic atoms in the same plan and interplans are found by using the density functional theory. The obtained results are used...

In this paper, the optical and thermoplasmonics properties of nanocomposites consisting of spherical gold nanoparticles (AuNPs) integrated in \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69...

In this study, the first-principle calculations using FPLAPW based on density functional theory, have been employed to examine and deeply understand the martensitic, thermodynamics, elastic, electronic, magnetic, thermal and thermoelectric properties of full-Heusler Co2FeZ in the L21 phase. The fundamental physical properties such as lattice parame...

The structural, electronic, magnetic, optical and thermoelectric properties of the Co2Fe1−xTixAl were investigated using the first-principles full-potential linearized augmented plane wave method. Through the GGA and GGA+U approaches, we have studied the structural parameters, the electronic and magnetic properties. It is found that these compounds...

The dielectric Properties of Borophene superlattices A/B/A/B are studied by Monte Carlo study (MCS). The ground state of Borophene superlattices was found for several values of exchange interactions, crystal and electric fields. The variation of total and partial polarizations with the temperature is given. The critical and compensation temperature...

We have used the full-potential augmented plane waves (FPLAPW) based on the functional theory of density (DFT) combined with the general gradient approximation (GGA) to investigate the electronic structure and the thermoelectric properties of MnCr2S4. Calculations were carried out within the spin-polarized potential (spin up, spin down). Seebeck co...

The full-potential linearized augmented plane-wave (FLAPW) method, which is based on density functional theory using the “WIEN2k” code. The exchange-correlation functional was taken within the generalized gradient approximation (GGA), has been used to study the structural, electronic, mechanical, magnetic, and thermal properties of Co2MnZ (Z = Al,...