The paper predicts five new Ce-Co-Cu ternary compounds below the known convex hull and two Co-rich low-energy phases with high magnetization, using a CGCNN plus DFT pipeline.
Intrinsic coercivity induced by valence fluctuations in $4f$-$3d$ intermetallic magnets
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abstract
Temperature dependence of magnetization curves of well homogenized samples of Ce(Co$_{1-x}$Cu$_{x}$)$_5$ ($0\le x \le 0.7$), a family of representative $4f$-$3d$ intermetallic magnets found in rare-earth permanent magnets, is measured. A remarkable enhancement of intrinsic coercivity is observed with $x=0.3$ and $x=0.4$, persisting to higher temperatures. This experimental observation is theoretically attributed to an effect of electronic correlation among $4f$-electrons. That is, an intrinsic pinning happens originating in an anomalously enhanced magnetic anisotropy energy contributed by an order of magnitude stronger charge-transfer process between $4f$-electrons and $3d$-electrons, than the conventional crystal field effects. It is demonstrated that the $4f$-$3d$ charge-transfer process depends on the direction of magnetization in the middle of a crossover of the valence state of Ce between CeCu$_5$ with robust Ce$^{3+}$ and CeCo$_5$ with the mixed valence state.
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Search for stable and low-energy Ce-Co-Cu ternary compounds using machine learning
The paper predicts five new Ce-Co-Cu ternary compounds below the known convex hull and two Co-rich low-energy phases with high magnetization, using a CGCNN plus DFT pipeline.