Journal
PHYSICAL REVIEW B
Volume 79, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.064516
Keywords
antiferromagnetic materials; cerium compounds; density functional theory; Fermi level; high-temperature superconductors; iron compounds; magnetic moments; praseodymium compounds
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Density-functional theory calculations are carried out on RFeAsO, R=Ce and Pr, the parent compounds of the high-T(c) superconductors RFeAsO(1-x)F(x), in order to determine the magnetic order of the ground state. It is found that the magnetic moments on the Fe sites adopt an antiferromagnetic order, with a stripelike pattern similar to the case of LaFeAsO. Within the generalized gradient approximation along with Coulomb on-site repulsion (GGA+U), we show that the R magnetic moments also adopt an antiferromagnetic order for which, within the RO layer, the same spin R sites lie along a zigzag line perpendicular to the Fe spin stripes. While within GGA the R 4f band crosses the Fermi level, upon inclusion of on-site Coulomb interaction on the R sites the 4f band splits and moves away from the Fermi level. If on-site Coulomb interaction is also included on the Fe sites, RFeAsO is shown to change from a semimetal to a Mott insulator.
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