First-principle study of the electronic structure and magnetic properties of CeRu2Al2B

We have investigated the electronic structure and magnetic properties of CeRu2Al2B using density functional theory within the local spin density approximation (LSDA)+ U schemes. We have shown that Ce 4f electronic state is localized and little couples with the conduction electronic state from our density of states (DOS) calculation. This finding can illustrate that the RKKY interaction in CeRu2Al2B is small. By the partial replacement of B with Al, we have found that Ce 5d electronic state hybridizes with Al 3p state resonance. We have suggested that the p–d coupling of superexchange interaction between Ce 5d and Al 3p might be a reason in the high Tc transition temperature of CeRu2Al2B.

► Ce 4f state is localized and little hybridizes with the conduction electrons. ► Ce 5d electronic state hybridizes with Al 3p resonance. ► The p–d coupling of Ce 5dz25dz2 with Al 3p might be a reason for the high Tc of CeRu2Al2B.