Theoretical investigation of magnetic order in RFeAsO (R=Ce,Pr)

被引：12

作者：

Alyahyaei, H. M. ^{[1
]}

Jishi, R. A. ^{[1
]}

机构：

[1] Calif State Univ Los Angeles, Dept Phys, Los Angeles, CA 90032 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 06期

关键词：

antiferromagnetic materials; cerium compounds; density functional theory; Fermi level; high-temperature superconductors; iron compounds; magnetic moments; praseodymium compounds; LAYERED QUATERNARY COMPOUND; HIGH-TEMPERATURE SUPERCONDUCTIVITY; PHASE-DIAGRAM; 43; K; IRON; LAO1-XFXFEAS; OXYPNICTIDES; INSTABILITY; PRESSURE; METAL;

D O I：

10.1103/PhysRevB.79.064516

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：6

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