Relativistic band-structure calculation for PrCoIn; A Theoretical approach to Pr-based compound from itinerant picture

Maehira, Takahiro*; Hotta, Takashi

We calculate energy band structure and the Fermi surface of PrCoIn by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common with other rare-earth and actinide compounds with the HoCoGa-type tetragonal crystal structure that the energy bands in the vicinity of the Fermi level are mainly due to the large hybridization between Pr and In electrons. The Fermi surface is found to consist of a large quasi-two-dimensional hole sheet. We discuss the comparison of our Fermi surface with experimental results on PrCoIn.