Band-structure method for 4felectrons in elemental Pr metal

We implement the self-interaction correction to the local-density approximation (LDA) for elemental double hexagonal-close-packed (dhcp) Pr metal. We find that the occupied f bands are split by ∼10 eV from the unoccupied ones. The occupied f bands occur well below the bottom of the conduction band, while the unoccupied f bands strongly hybridize with the conduction s, p, and d bands, creating flat d bands at the Fermi level. The on-site Coulomb energy for the localized electrons, ${\mathit{U}}_{\mathit{f}\mathit{f}}$, is about 12 eV, and the Fermi surface consists of four sheets of predominantly d character, in agreement with de Haas–van Alphen experiment. We estimate mass enhancement λ to be 1.6, in contrast to a frozen-core LDA value of 4.5.