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 $T_{ \rm C}$ of CeRh$_{ 3}$B$_{ 2}$ and found a specific configuration of the electronic structure which explains the exceptionally high measured value of $T_{ \rm C} \sim 120$ 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 $T_{ \rm C}$ should be also of technological relevance to exploit the utility of Ce in rare-earth permanent magnets.
Categories: cond-mat.mtrl-sci