We investigate the magnetic phase diagram of the newly discovered iron-based high temperature oxypnictide superconductors of the type RO1-xFxFeAs, with rare earths R=La, Sm, Nd, Pr and Ce by means of ab initio SGGA and SGGA+U density functional computations. We find undoped LaOFeAs to be a Mott insulator when incorporating electronic correlations via SGGA+U for any physically relevant value of U. The doped compounds are according to SGGA conductors with a transition from an antiferromagnetic to a nonmagnetic state at a hole doping of concentration xc=0.075 for R=Nd, Pr and at electron doping xc=0.25 for Ce and 0.6 for Sm. Superconductivity in these rare-earth oxypnictides thus appears in the vicinity of a magnetic quantum critical point where electronic correlations are expected to play an important role because of the vicinity of a Mott insulating state at zero doping.
- Quantum critical point
- Mott insulator
Giovannetti, G., Kumar, S., & van den Brink, J. (2008). Mott state and quantum critical points in rare-earth oxypnictides RO1-xFxFeAS (R= La, Sm, Nd, Pr, Ce). Physica B, 403(19-20), 3653-3657. https://doi.org/10.1016/j.physb.2008.06.008