| 1. |
- Bahti, Soukaina, et al.
(författare)
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Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers
- 2022
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier. - 1386-9477 .- 1873-1759. ; 142
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Tidskriftsartikel (refereegranskat)abstract
- Computational design of new two-dimensional materials constitutes an effective and promising approach in the development and exploration of a wide range of emerging applications such as optoelectronics, photocatalysis, energy storage, and conversion. Within the framework of this work, we systematically investigated for the first time, the structural, stability, optoelectronic, and pho-tocatalytic properties of new predicted Al(Ga, In)STe monolayers derived from Janus Aluminium mono-chalcogenides through Density Functional Theory and Ab-Initio molecular dynamic simulations. After a full optimization of both struc-tures, their dynamics and thermal stability was confirmed through the calculations of phonon spectrum and ab-initio molecular dynamics at a chosen temperature, respectively. Subsequently, the electronic and optical properties were explored and findings revealed that both monolayers exhibit a semiconducting characteristic with a direct and indirect electronic band gap of about 2.23 and 2.69 eV using HSE06 hybrid functional for AlGaSTe and AlInSTe monolayers, re-spectively. Furthermore, the optical absorption indicates a strong absorption of light in the range between 3 and 18 eV. More noticeably, Both Janus monolayers considered exhibiting a promising optical absorption in the visible wavelength region with an absorption coefficient greater than 105 cm−1. In addition, the photocatalytic properties of these structures were investigated by plotting the band edge positions straddle the reduction potential of H2 and the oxidation potential H2O. Based on our results, we conclude that both monolayers offer good thermodynamic stability allowing them to be processed experimentally and can be used as very appropriate candidates for optoelectronics and photocatalytic applications.
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| 2. |
- Behloul, M., et al.
(författare)
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Electronic and magnetic behaviors of (V, Mn), (V, Fe) and (V, Cu) codoped tin carbide : Ab initio and Monte Carlo calculations
- 2022
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Ingår i: Materials Today. - : Elsevier. - 2214-7853. ; , s. 448-453
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Konferensbidrag (refereegranskat)abstract
- In the present study, we performed ab initio calculations for tin carbide codoped with (V,Mn), (V,Cu) and (V,Fe). The electronic and magnetic properties of tin carbide are calculated by means of density functional theory (DFT). The half metallic ferromagnetic behaviour of dual impurities VMnSnC, VFeSnC and VCuSnC is treated by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA). Our results evince that, the stability of ferromagnetism state was induced by the charge state of magnetic impurities, which room temperature ferromagnetic DMS based spintonic is realized. The exchange interactions are obtained from first principles calculations using an Ising model. Our calculation is supported by Monte Carlo simulation based on the heat bath algorithm. We have examined the effects of magnetic parameters for magnetization, internal energy and magnetic susceptibility.
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| 3. |
- Behloul, M., et al.
(författare)
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Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study
- 2018
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Ingår i: COMPUTATIONAL CONDENSED MATTER. - : ELSEVIER SCIENCE BV. - 2352-2143. ; 16
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Tidskriftsartikel (refereegranskat)abstract
- Using the Ab initio calculations and Monte Carlo (MC) simulations, we investigate the electronic and magnetic properties of cubic BN compound doped and co-doped with Chromium (Cr) and Vanadium (V) atoms. The calculated electronic band structure and density of states (DOS) of doped BN with single and double impurities can induce localized edge states around Fermi level, leading from semiconductor to half-metal transition. Thereafter, the stability of ferromagnetic (FM) ordering and disordered local magnetic moment (DLM) configurations has been explored. The interesting Curie temperature (T-c), magnetization and susceptibility results for the various concentrations of Chromium (Cr) and Vanadium (V) co-doped (doped) BN suggest a vast exploitation attention in spintronic applications.
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| 4. |
- Behloul, M., et al.
(författare)
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Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se : Ab initio calculations and Monte Carlo simulations
- 2019
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Ingår i: Superlattices and Microstructures. - : ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD. - 0749-6036 .- 1096-3677. ; 127, s. 66-70
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Tidskriftsartikel (refereegranskat)abstract
- On the basis of spin density functional calculation, the electronic and magnetic properties of ZnSe doped with double impurities Zn1-2xFexCoxSe (x = 0.05) are studied using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density approximation (LDA). The half-metallic ferromagnetic nature of (Fe, Co) doped ZnSe is investigated. Therefore the electronic structure and magnetic properties of Zn1-2xFexCoxSe exhibit a half-metallic ferromagnetic character; the stability of ferromagnetic (FM) compared to the disorder local moment (DLM) has been discussed. Our calculation is supported by Monte Carlo simulations (MCS) based on the heat bath algorithm. We have examined the effects of system size L on magnetization, specific heat and magnetic susceptibility. The spin density functional calculation results are in good agreement with the literature, especially for 5% of (Co, Fe) each, which gives the most interesting results.
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| 5. |
- Benhouria, Y., et al.
(författare)
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Carbides-anti-perovskites Mn3(Sn, Zn)C : Potential candidates for an application in magnetic refrigeration
- 2020
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 124
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, the combination of the First-principles density functional theory (DFT) calculations and Monte Carlo (MC) methods are investigated on the structural, magneto-electronic and magneto-caloric properties of the anti-perovskite carbides Mn3XC with X = Sn, Zn. Firstly, the electronic band structure and total/partial density of state of both Mn3SnC and Mn3ZnC are computed and compared to other theoretical and experimental works. Our results reveal that both Mn3SnC and Mn3ZnC structures exhibit a metallic behavior and the valence (VB) and conduction (CB) bands overlap considerably. Additionally, the magnetic and magneto-caloric properties including heat capacity (C), the entropy change (ΔS), adiabatic temperature (ΔT) and the refrigerant capacity (RC) were studied under the magnetic field ranging between 0 and 5 T for both anti-perovskites. Our findings suggest that both anti-perovskite carbide (Mn3SnC and Mn3ZnC) can act as an effective substrate for magnetic refrigeration.
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| 6. |
- Benhouria, Y., et al.
(författare)
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Dielectric Properties and Hysteresis Loops of a Ferroelectric Nanoparticle System Described by the Transverse Ising Model
- 2014
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Ingår i: Journal of Superconductivity and Novel Magnetism. - : Springer Science and Business Media LLC. - 1557-1939 .- 1557-1947. ; 27:9, s. 2153-2162
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we use the effective field theory based on the probability distribution method to investigate the longitudinal and transverse polarizations, susceptibility, pyroelectric coefficient, and the hysteresis behavior of a ferroelectric cubic nanowire. The effects of the core-shell exchange interaction and the core-shell transverse fields on the longitudinal and transverse polarizations, the susceptibility, the pyroelectric coefficient, and the hysteresis loops of the system are examined. Some characteristic phenomena are found in the thermal variations, depending on the physical parameters in the shell and in the core.
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| 7. |
- Benhouria, Y., et al.
(författare)
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Dynamic magneto-caloric effect of a C70 fullerene : Dynamic Monte Carlo
- 2019
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 108, s. 191-196
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Tidskriftsartikel (refereegranskat)abstract
- Using the dynamicMonte Carlo (DMC) simulation, the dynamic magnetocaloric effect of a ferrimagnetic C70 Fullerene-like structure is studied within the dynamic Ising model under of a magnetic (h(t)) field. The influences of the amplitude (h0) and the frequency (ω) of the h(t) magnetic field and bias field (hb) on the thermal behavior of the dynamic order parameter and the dynamic magnetocaloric properties (the dynamic isothermal ΔSiso(T,h(t)) entropy variation and the dynamic ΔTad (T,h(t)) adiabatic variation of temperature), the dynamic specific heat, the dynamic entropy and as well as the dynamic refrigerant capacity (RC(t)) ferrimagnetic C70 Fullerene-like structure are studied. Our results may be a reference for future experiment and theoretical studies of the nano-clusters.
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| 8. |
- Benhouria, Y., et al.
(författare)
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Dynamic magneto-caloric effect of a multilayer nanographene : Dynamic quantum Monte Carlo
- 2019
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 105, s. 139-145
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Tidskriftsartikel (refereegranskat)abstract
- Using the dynamic quantum Monte Carlo simulation, the dynamic magnetocaloric effect of a ferromagnetic multilayer nanographene (MNG) is studied within the dynamic Ising model under the applied of a time-dependent oscillating (h(t)) magnetic field. The influence of the amplitude h(0) and the period tau of the h(t) and the transverse field Omega on the thermal behavior of the dynamic order parameter and the dynamic magnetocaloric properties (the dynamic isothermal Delta S-T (T, h(t)) entropy change and the dynamic Delta T-ad (T, h(t)) adiabatic change of temperature), the dynamic specific heat, the dynamic entropy and as well as the dynamic relative cooling power (RCP(t)) ferrimagnetic MNG are studied. Our predicted results may be a reference for future experiment and theoretical studies of the nanostructures.
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| 9. |
- Benhouria, Y., et al.
(författare)
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Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2,1) Nanowire
- 2020
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Ingår i: Journal of Superconductivity and Novel Magnetism. - : SPRINGER. - 1557-1939 .- 1557-1947. ; 33:3, s. 817-824
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Tidskriftsartikel (refereegranskat)abstract
- In the presence of the crystal field D/J(Core) and the external magnetic field h/J(Core), using the Monte Carlo (MC) simulation based on the heat bath algorithm and the effective field theory (EFT), the triangular mixed spin nanowire model consisting of a spin-(1/2) core which is encircled by a spin-1 ferrimagnetic surface shell is studied. We have studied the special effects of the core surface and crystal field on the critical and compensation temperatures. Several properties, such as the magnetization, hysteresis behaviors, coercive field, and remanent magnetizations are studied. For the appropriate values of the system parameters, the compensation point and multi-loops are found PACS 05.50. + q; 77.80. Bh.
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| 10. |
- Benhouria, Y., et al.
(författare)
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Hysteresis Behavior and Pyroelectric Properties of Multi-Surface Ferroelectric Thin Films
- 2015
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Ingår i: Zhongguó wùli xuékan. - 0577-9073. ; 53:4
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Tidskriftsartikel (refereegranskat)abstract
- Using the transverse Ising model, we investigate the dielectric properties and the hysteresis behavior of multi-surface ferroelectric (MSF) thin films in the framework of the effective field theory based on the probability distribution technique that accounts for the self-spin correlation functions. The effects of the exchange interactions and the transverse field on the longitudinal and the transverse polarizations, the dielectric susceptibility, the pyroelectric coefficient, and the hysteresis loops are studied. A number of interesting phenomena have been found.
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