α″–Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization previously experimentally observed and recently explained by the Cluster+Atom model in α″–Fe16N2, its magnetic anisotropy structural stability leave room improvement. Recent theoretical studies have considered alloying Fe16N2 with various elements to improve properties and/or against decomposition. However, estimates particular are typically restricted simple...

α″–Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization previously experimentally observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room improvement. Recent theoretical studies have considered alloying Fe16N2 with various elements to improve the properties and/or against decomposition. However, estimates particular are typically restricted simple ground-state-energy comparisons, i.e....

The magnetocrystalline anisotropy (MCA) energy of the giant saturation magnetization candidate material α″–Fe16N2 was investigated using first-principles electronic-structure calculations. plane-wave density-functional theory (DFT) code Quantum ESPRESSO employed to study effect different DFT approaches on system, particularly influence exchange-correlation functionals and pseudopotential methods. MCA energies obtained this way are within range previous theoretical experimental results, while...

While giant saturation magnetization has been observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Several recent studies have investigated the effect of substitution to improve properties and/or stability; among these, Fe with V or Cu shown promise. We thus compare such alloys some more detail using first-principles electronic-structure calculations: The magnetocrystalline (MCA) energies ordered Fe16–nVnN2 Fe16–nCunN2 (n=1, 2), as well...

The ordered iron nitride phase α″–Fe16N2 has been a potential candidate for rare-earth free magnets with giant saturation magnetization, but first-principles electronic-structure calculations have struggled to reproduce recent observations of high magnetic moment, while magnetocrystalline anisotropy (MCA) vary significantly. Within the framework density-functional theory (DFT), common extension usual generalized-gradient approximation (GGA) exchange-correlation (XC) functional is inclusion...