Effect of Hubbard U on calculations of magnetic properties of α″-Fe16N2

Peter Stoeckl, Przemyslaw W Swatek, Jian Ping Wang

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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 calculations of magnetocrystalline anisotropy (MCA) vary significantly. Within the framework of density-functional theory (DFT), a common extension to the usual generalized-gradient approximation (GGA) exchange-correlation (XC) functional is the inclusion of Hubbard parameters U (,J) as GGA + U. A number of previous papers have applied this method to Fe16N2, each with their own choice of Hubbard parameters. The plane-wave DFT code Quantum ESPRESSO was employed to more comprehensively study the effect of the value of Hubbard parameters U and J on the system, particularly with respect to its magnetic properties. Various approaches for setting U and J were compared, including self-consistent calculations via the linear-response method.

Original languageEnglish (US)
Article number025014
JournalAIP Advances
Issue number2
StatePublished - Feb 1 2023

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