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

TL;DR

This study uses first-principles calculations to analyze how small amounts of Cr doping affect the magnetic couplings and Curie temperature in RFe$_{12-x}$Cr$_{x}$ compounds, revealing an initial increase followed by a decrease with more Cr.

Contribution

It provides a detailed first-principles analysis of magnetic interactions and Curie temperature variations due to Cr doping in RFe$_{12}$ compounds, highlighting the non-monotonic behavior.

Findings

Curie temperature increases with small Cr doping ($x \,\leq\, 0.5$).

Curie temperature decreases with higher Cr concentration ($x > 0.5$).

Cr doping effects are more pronounced than Co doping in the dilute limit.

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, $T_{\rm C}$, which are found to become larger when a small amount of Cr ($x \leq 0.5$) is introduced into the system. This enhancement is larger than that for Co in the dilute limit, $x \rightarrow 0$. In contrast, above $x > 0.5$, the Curie temperature decreases as Cr concentration increases. This behavior is analyzed using an expansion of $T_{\rm C}$ in terms of concentration.