Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr

Details Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr

2008-09-29

arxiv.org/abs/0809.4880v2

Phys. Rev. B 79, 064516 (2009)

Physics

Condensed Matter

Superconductivity

5 pages, 4 figures

Scientific paper

10.1103/PhysRevB.79.064516

Density functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$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.

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