Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound

Benyoussef, S.; Essajai, R.; Amraoui, Y. El; Zahraouy, Hamid Ez

doi:10.1016/j.chemphys.2021.111233

Cited by 10 publications

(3 citation statements)

References 30 publications

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“…We used the ab-initio calculation method based on DFT and the Akai-KKR (Machikaneyama 2002) code [34] to investigate the effects of magnetic impurity (Co and Fe) doping and co-doping on the behavior of a rutile GeO 2 semiconductor. This method has given results that converge with those experimentally obtained [35][36][37][38][39][40]. Here, the doping elements will replace germanium ions in the crystal structure of the semiconductor.…”

Section: Kkr Code and The Lda And Lda-sic Approximationssupporting

confidence: 57%

Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations

Essajai¹,

Ez‐Zahraouy²

2022

Commun. Theor. Phys.

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The rutile germanium oxide semiconductor (rutile-GeO2) could act as a half-metallic compound and be promising for spintronic and optoelectronic applications. The calculations have been performed within Korringa-Kohn-Rostoker (KKR) approach combined with the coherent potential approximation (CPA) which are combined with two approximations, the Local Density-Approximation (LDA) then the self-interaction corrected LDA approximation (LDA-SIC) in order to study the electronic structure of bulk rutile-GeO2 doped and co-doped with three transition metals impurities Fe, Co and Ni. The doping value is set to a value of 10% while the co-doping is set to 5% for each impurity. The main findings in this work are: (1) A direct ultrawide bandgap of 4.80 eV is observed and the rutile-GeO2 exhibits N-type semiconducting property. (2) The doped and co-doped GeO2 acquires a magnetic behavior and shows a half-metallicity feature. (3) The mechanism responsible of this property is also studied. (4) The critical temperature can achieve 334 K when doped with Fe while may raises to 398 K when it is co-doped with Fe and Co. (5) The spin polarization can be improved with co-doping. It can be inferred that rutile-GeO2 doped or co-doped with (Co, Fe) transition metals can be considered as a potential candidate for spintronic and optoelectronic applications.

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Section: Kkr Code and The Lda And Lda-sic Approximationssupporting

confidence: 57%

Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations

Essajai¹,

Ez‐Zahraouy²

2022

Commun. Theor. Phys.

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“…In this subsection, the zero-temperature first-principles calculations of GdNi intermetallic compound within DFT schema are extended to the finite-temperature by means of MC method. This latter has been frequently employed by our research group to achieve calculations of the magnetic properties not only of bulk solids [26,27] but also of nanoparticles [28,29]. In this context, the model Hamiltonian controlling the studied system takes can be given as following:…”

Section: Model and Monte Carlo Studymentioning

confidence: 99%

Calculated properties of GdNi intermetallic compound for the nitrogen liquefaction process: insight into ab-initio computations and Monte Carlo simulation

Aziz,

Essajai,

Benyoussef

et al. 2023

Phys. Scr.

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Theoretical study on the ground state proprieties of GdNi intermetallic compound and its magnetic observable curves, as well as its magneto-caloric effect (MCE) were performed. It was established that the magnetic moment of Gd atom is found to be 7.11 μB and the exchange coupling parameters are found to be J1=3.7 meV and J2= 2.06 meV. Moreover, in good agreement with a recent experimental work, the magnetization, magnetization derivative and susceptibility curves confirmed that the studied sample undergoes a ferromagnetic ordering at Tc =70K. Further, it was found that MCE in regard to the peak value of magnetic entropy ( -∆Smag(T)) around Tc, can be enhanced with high magnetic fields. Besides,- ∆SmagMax (the maximum value of -∆Smag(T)) and RCP (Relative Cooling Power) attain maximum values of 17,13 JKg−1K−1and 549 Jkg-1close to Tc, respectively for external magnetic field of 5T, being in good agreement with the experimental ones. The present findings enable us to say that GdNi-based magnetic refrigeration can be considered as a promising technology for the nitrogen liquefaction process.

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“…Moreover, the model utilized a study of thermal and magnetic features of the molecular-based AFe II Fe III (C 2 O 4 ) 3 nanoribbons [27] and nanographene layer [28] within the MCS, the magnetic features of Fe 7 S 8 compound by using by the MFA and MCS, [29] and the dielectric features of BiFeO 3 /YMnO 3 bilayer films within the MCS, [30] and Fe 3 S 4 component within Ab-initio calculations and the MCS. [31] The model also utilized a prototypical model to study some properties of nanomaterials, such as core/shell structure, [32] a bilayer nanoisland with a grapheme-like structure, [33] a nanotube structure, [34] armchair graphene nanoribbons, [35] a monolayer coronene like nanostructure, [36] and nanographene. [37] However, the dynamic features of the mixed-spin (2, 5/2) IFS were not studied in detail.…”

Section: Introductionmentioning

confidence: 99%

Dynamic Magnetic Features of a Mixed‐Spin‐2 and Spin‐5/2 Ising Ferrimagnetic System under a Time‐Dependent Oscillating Magnetic Field: Path Probability Method Approach

Gençaslan

Özlü

Keskín

2022

Physica Status Solidi (b)

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A study, within the path probability method, of the dynamic magnetic features of the mixed spin (2, 5/2) Ising ferrimagnetic system on a hexagonal lattice under the presence of a sinusoidal external magnetic field is presented. The Hamiltonian of the system contains intersublattice, intrasublattice, and crystal‐field interactions. The intersublattice interaction is taken as antiferromagnetic. The time variations of average dynamic magnetizations and the thermal behavior of the dynamic magnetizations are investigated to obtain the phases in the system and to characterize the nature of the dynamic phase transitions and find the dynamic phase transition temperature points. The dynamic phase diagrams in six different phase planes are presented, in which they contain the paramagnetic (p) phase, three different ferrimagnetic (i 1, i 2, i 3) fundamentals, and the p + i 1, i 1 + i 2, and i 2 + i 3 mixed phases as well as the dynamic tricritical point and the dynamic double critical end point, depending on the interaction parameters. The dynamic compensation behavior is also examined and only N‐type behaviors are observed. Some of the obtained dynamic phase diagrams are in qualitatively good agreement within some works on the dynamics of mixed‐spin Ising system.

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Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound

Cited by 10 publications

References 30 publications

Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations

Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations

Calculated properties of GdNi intermetallic compound for the nitrogen liquefaction process: insight into ab-initio computations and Monte Carlo simulation

Dynamic Magnetic Features of a Mixed‐Spin‐2 and Spin‐5/2 Ising Ferrimagnetic System under a Time‐Dependent Oscillating Magnetic Field: Path Probability Method Approach

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Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound

Cited by 10 publications

References 30 publications

Co-, Fe-, Ni-doped and co-doped rutile GeO2: insights from ab-initio calculations

Co-, Fe-, Ni-doped and co-doped rutile GeO2: insights from ab-initio calculations

Calculated properties of GdNi intermetallic compound for the nitrogen liquefaction process: insight into ab-initio computations and Monte Carlo simulation

Dynamic Magnetic Features of a Mixed‐Spin‐2 and Spin‐5/2 Ising Ferrimagnetic System under a Time‐Dependent Oscillating Magnetic Field: Path Probability Method Approach

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Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations

Co-, Fe-, Ni-doped and co-doped rutile GeO₂: insights from ab-initio calculations