article · Springer Link (Chiba Institute of Technology)
The structural, electronic, magnetic and elastic properties of X4N (X=Sc and Y) have been investigated in the framework of density functional theory (DFT) and Monte Carlo simulation (MC). The obtained results indicated that X4N exhibits a metallic behaviour, Sc4N is stable in ferromagnetic configuration with a total magnetic moment of 2.26μB while Y4N is stable in nonmagnetic configuration. The elastic constants and their derived parameters are studied and the results showed that these compounds are ductile. The Monte Carlo simulation was used to investigate the magnetic properties of Sc4N including the thermal magnetization and susceptibility. Moreover, the transition temperature TC, hysteresis cycle, coercive field and remanent magnetization are presented. The results also revealed that Sc4N Sc4N a ferromagnetic-to-paramagnetic transition at two different conditions, i.e. at 10 GPa and at temperature of 30 K.
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DOI: 10.1051/epjconf/202638002020/pdf
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