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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Mohamed, Berber
in Cooperation with on an Cooperation-Score of 37%
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Publications (4/4 displayed)
- 2023First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr<sub>0.875</sub>Mn<sub>0.125</sub>O with and Without Relaxation Structure
- 2021Study of the chromium doping effect in boron phosphide semiconductorscitations
- 2019Investigation of the effect of thermal stress on the interface damage of hybrid biocomposite materials
- 2019Study of the Chemical and Physical Properties of the Fiber-Matrix Interface of Biocomposite Material Based on a Copolymer Matrix Polylactic Acid (PLA)
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article
First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr<sub>0.875</sub>Mn<sub>0.125</sub>O with and Without Relaxation Structure
Abstract
<jats:title>Abstract</jats:title><jats:p>In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2, and B3 phases of Sr<jats:sub>0.875</jats:sub>Mn<jats:sub>0.125</jats:sub>O with relaxed structure (RS) and unrelaxed structure (URS) are investigated. The investigations are accomplished by the adoption of first‐principle methods established on spin‐polarized density functional theory, based on the full‐potential linearized augmented plane wave method as implemented in the WIEN2k code, where the electronic exchange‐correlation potential is studied by the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBEsol) and the revised TB‐mBJ rapprochement. The negative formation energy and elastic constant that are acquired indicate the thermodynamical and mechanical stability of all these structures. The ternary Sr<jats:sub>0.875</jats:sub>Mn<jats:sub>0.125</jats:sub>O alloys for all structures show half‐metallic ferromagnetic behavior with a spin polarization of 100 % at the Fermi level, except the B2 phase without unrelaxed structure (URS). The total magnetic moments are 5 µB for all compounds and the interaction is ferromagnetic between Mn─Sr and Mn─O sites. Optical properties such as refractive index and the optical reflectivity for these alloys are computed and discussed. These materials are half‐metallic ferromagnets, and they can be desirable applicants for spintronics implementations and ultraviolet spectra.</jats:p>