Abstract

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 \ensuremath{\sim}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 \ensuremath{\lambda} to be 1.6, in contrast to a frozen-core LDA value of 4.5.

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