First-principles study of inter-site magnetic couplings and Curie temperature in RFe${}_{12-x}$Cr${}_x$ (R = Y, Nd, Sm)

Abstract

We present a first-principles study of RFe${}_{12-x}$Cr${}_x$ (R = Y, Nd, Sm) crystals with ThMn${}_{12}$ structure. We discuss, within the mean field approximation, intersite magnetic couplings calculated using Liechtenstein's formula and convert them into Curie temperatures, $T_{\mathrm{C}}$, which are found to become larger when a small amount of Cr ($x\le 0.5$) is introduced into the system. This enhancement is larger than that for Co in the dilute limit, $x\to 0$. In contrast, above $x>0.5$, the Curie temperature decreases as Cr concentration increases. This behavior is analyzed using an expansion of $T_{\mathrm{C}}$ in terms of concentration.

14 pages, 5 figures, 1 ancillary file (supplementary material)

References in corpus (2)

• Half-metallic diluted antiferromagnetic semiconductors
• First-principles study of intersite magnetic couplings in NdFe${}_{12}$ and NdFe${}_{12}$X (X = B, C, N, O, F)

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