Density functional theory (DFT) calculations are carried out on ReOFeAs, Re =
Ce, Pr, the parent compounds of the high-Tc​ superconductors
ReO1−x​Fx​FeAs, in order to determine the magnetic order of the ground
state. It is found that the magnetic moments on the Fe sites adopt a collinear
antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized
gradient approximation along with Coulomb onsite repulsion (GGA+U), we show
that the Re magnetic moments also adopt an antiferromagnetic order for which,
within the ReO layer, same spin Re sites lie along a zigzag line perpendicular
to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi
level, upon inclusion of onsite Coulomb interaction the 4f band splits and
moves away from the Fermi level, making ReOFeAs a Mott insulator.Comment: 5 pages, 4 figure