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We have studied the structural, energetic, electronic, and magnetic properties of Fe16N2 doped with 3d transition metal elements (Mn, Co, Ti, Cr, V, and Ni). Special quasirandom structures were implemented to simulate doping throughout a range of concentrations (0% – 18.75%). Ab initio methods have been used to compute the optimal structures of pure and doped Fe16N2, for which formation energies were calculated. Our results indicate that all dopants lead to an increase in thermal stability. The HSE06 hybrid functional was applied to compute the electronic and magnetic properties of each material. Our findings predict Fe16N2 to exhibit a magnetic moment of 2.844 μB/Fe, which agrees well with previous works. We find that all dopants reduce the magnetization of Fe16N2, however, the magnitude of this decrease varies substantially depending on the dopant. Therefore, we propose that certain dopants may be beneficial to applications by serving to improve the stability of Fe16N2, while only decreasing the magnetization slightly. We have also studied the end-member compounds (Mn16N2, Co16N2, Ti16N2, Cr16N2, V16N2, and Ni16N2). Theoretical structures of these compounds are computed; all of which are determined to be dynamically stable, with the exception of Ti16N2. Electronic structures and magnetic moments are also reported.
Iron Nitride, magnetic moment, density of states, doping
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Szymanski, Nathan, "Investigating Doping Effects on the Magnetic and Energetic Nature of Fe16N2" (2017). Scholars' Celebration: Undergraduate Research Showcase. 1.
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