Theoretical investigation into the possibility of very large moments in Fe16N2

Abstract

We examine the mystery of the disputed high-magnetization α"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb correlations through the GGA+U method. We present a first-principles computation of the effective on-site Coulomb interaction (Hubbard U) between localized 3d electrons employing the constrained random-phase approximation (cRPA), finding only somewhat stronger on-site correlations than in bcc Fe. We find that the hybrid functional method, the GW approximation, and the GGA+U method (using parameters computed from cRPA) yield an average spin moment of 2.9, 2.6 - 2.7, and 2.7 μ_B per Fe, respectively.

arXiv comment8 pages, 3 figures

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• Electronic Structure of Magnetic Semiconductor CdCr_2Te_4: A Possible Spin-Dependent Symmetry Filter
• Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Searching for high magnetization density in bulk Fe: the new metastable Fe${}_6$ phase
• Effect of Local Electron-Electron Correlation in Hydrogen-like Impurities in Ge