期刊
JOURNAL OF APPLIED PHYSICS
卷 120, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4968798
关键词
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资金
- Elements Strategy Initiative Project - MEXT
- Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST)
- MEXT
- RIKEN Advanced Institute for Computational Science [hp140150, hp150014, hp160227]
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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