Electronic Structure Calculations of CeRh${}_3$B${}_2$

Abstract

The electronic structure of the ferromagnetic material CeRh${}_3$B${}_2$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin model from electronic structure calculations, we estimated the Curie temperature $T_{\mathrm{C}}$ of CeRh${}_3$B${}_2$ and found a specific configuration of the electronic structure which explains the exceptionally high measured value of $T_{\mathrm{C}}\sim 120$ K as well as the small saturation magnetization and the topology of the Fermi surface. Present advance in the understanding of the subtle nature of the $4f$-electron state in CeRh${}_3$B${}_2$ that brings about the exceptionally high $T_{\mathrm{C}}$ should be also of technological relevance to exploit the utility of Ce in rare-earth permanent magnets.