4.6 Article

First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn

Journal

JOURNAL OF APPLIED PHYSICS
Volume 120, Issue 20, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.4968798

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Funding

  1. Elements Strategy Initiative Project - MEXT
  2. Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST)
  3. MEXT
  4. RIKEN Advanced Institute for Computational Science [hp140150, hp150014, hp160227]

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Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using the first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find that Co has a positive effect on the stability of the ThMn12 structure. In contrast to Ti substitution, Co substitution does not reduce the magnetization significantly. The crystal field parameter < r(2)> A(2)(0) is nearly unchanged by Co substitution, and nitrogenation to NdFe11Co greatly enhances < r(2)> A(2)(0). This suggests that Co is a good candidate as a substitutional element for NdFe12N. Published by AIP Publishing.

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