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    Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations
    (Iop Publishing Ltd, 2024) Usenti, Hakan; Duru, Izzet Parug
    The electromagnetic (EM) pollution that we are exposed to in our daily lives has reached levels that threaten the health of living organisms and the stable operation of sensitive systems. The most effective way to protect against this pollution is to create isolated areas framed with shielding materials that can minimize the transmission of EM radiation. The development of shielding materials with high physical endurance against external factors to meet the needs of various sectors remains a popular research topic. This process, which started with metal plates, has continued with the development of doped polymers and composite materials. In recent years, materials with 2D structures have been developed. In this study, the shielding effectiveness (SE) of FeB and Fe2B nanostructures are revealed using ab initio calculations in Perdew-Burke-ErnzerhofSol scheme. SE has been widely figuring out via optical properties which are strongly related to mechanical and electronic properties herewith magnetic phases. The ferrimagnetic FeB and Fe2B nanostructures are considered. Besides, we focus on the thickness and photon energy dependent behavior along various projections. The findings demonstrate shielding performance at levels of >20 dB. Although both materials show similar shielding performance, it is observed that Fe2B is promising when compared to FeB. This study demonstrates that FeB and Fe2B, members of the MBene family, are promising materials not only because of their superior physical and chemical properties but also because of their shielding performance.
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    Tracking mechanical properties and UV/Vis/IR shielding effectiveness of ortorhombic FeBW nanostructures
    (Elsevier, 2025) Usentia, Hakan; Duru, Izzet Parug
    Todays, one of the biggest sources of environmental pollution is the pollution called electrosmog caused by electromagnetic fields (EMF) and electromagnetic radiation (EMR). This pollution, which continues to increase day by day, has reached levels that threaten human health and other living things, depending on its severity and duration of exposure. Herewith, the mechanical stability and processability promotes the prevalent usage of the material. The mechanical, electronic, optical, and thermal properties of FeBW have been theoretically investigated. All calculations are performed using density functional theory (DFT) within ab-initio framework. The computed elastic constants confirm the mechanical stability. The Poisson's ratio and Pugh's ratio indicate that FeBW is ductilte. In other words, high machinability index implies superior damage tolerance, making it suitable for industrial applications. The negative signs in Poisson ratio confirm the partial auxetic behavior along the Y-Z and Z-Y axes. Thermodynanic properties are briefly given. Furthermore, The magnetic phase evolves to ferrimagnetic (FiM) behavior when initially parallel spins having same values are assigned to iron atoms. FiM state originates from d orbitals of iron especially d(x)2-(y)2 of e(g). The frequency related shielding effectiveness (SE) is examined using dielectric function which is obtained from DFT calculations. Electromagnetic shielding ability of FeBW nanostructure is highlighted for [001], [010], [011], [100], [101], [110], [111] polarization directions resulting in a superior shielding performance at > 23 dB in all cases. Moreover, the best shielding performance (SE) shows up in the ultraviolet spectrum (UV). Thanks to the positive contribution of tungsten (W) to the mechanical properties of FeBW is an exciting material with superior SE performance, which can be used in a variety of applications, including those requiring high physical strength.