Effect of R-site substitution and the pressure on stability of RFe12: A first-principles study

We theoretically study the structural stability of RFe12 with the ThMn12 structure (R: rare-earth element, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group-IV element, Zr or Hf) based on density functional theory. The formation energy has a strong correlation with the atomic radius of R. T...

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