LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

► We studied electronic and structural properties of bulk goethite and Al-rich goethite. ► The goethite is well described with the GGA + U level using the Ueff = 6 eV value. ► The Al-rich goethite model has different magnetic structures with similar energies. ► The isomorphic substitution of Fe by Al atom in goethite results in a lattice contraction.