Figure 3From: Periodic density functional theory calculations of bulk and the (010) surface of goethite1 × 3 × 2 supercell calculation of the bulk α-FeOOH structural distances (A) and angles (B) with SP-GGA and (C,D) SP-GGA+U. Relatively small changes in the interatomic distances and angles were predicted with the correction for self-interaction of Fe d-orbitals.Back to article page