Ab initio investigation of the noncollinear magnetic structure of CeFeAsO

CORC > 金属研究所 > 中国科学院金属研究所

	Ab initio investigation of the noncollinear magnetic structure of CeFeAsO
	J. Liu ; B. Luo ; Z. Y. Sun ; H. H. Fu ; K. L. Yao
刊名	Physical Review B
	2011
卷号	84 期号:11
关键词	layered quaternary compound phase-diagram superconductivity smfeaso1-xfx instability
ISSN号	1098-0121
中文摘要	The noncollinear magnetic ground state in CeFeAsO has been investigated using the density-functional theory. When the spin-orbit coupling is discarded, the magnitude of the Ce-magnetic moment (0.87 mu(B)) is independent of the spin direction and is in accordance with the experimental value of 0.83(2)mu(B). However, when the spin-orbit coupling is considered, the Ce-orbital moments change with the internal magnetic field and affect the total magnetic moment of Ce. One type of Ce ions has a magnetic moment of 0.909 mu(B), which is very close to the experimental value. The other type of Ce ions has a magnetic moment of 0.488 mu(B), which has not been previously reported. The magnetic moments of the rare-earth metals in NdFeAsO and PrFeAsO are also twice those of experimental observations. The difference between the rare earth magnetic-moment errors of the three compounds imply that magnetism is related to the onset of the superconducting critical temperature. At the same time, the calculated Fe-magnetic moments in all solutions are over 2.0 mu(B). From the band structure and density of states (DOS), the Ce 4f and Fe 3d orbits are shown to have major contributions to the Fermi level. Four bands in CeFeAsO cross the Fermi level at the Gamma(0, 0, 0) point and form four hole-like pockets. The superexchange interaction between the Ce 4f and Fe 3d electrons via oxygen ions is discussed. Furthermore the results show that the Fermi surface shape varies with the Ce spin direction, revealing that electroconductibility is directly affected by the Ce-spin direction. If the Ce spin is perpendicular to the FeAs plane, the electronic field gradient (EFG) changes from a negative value into a positive value.
原文出处	://WOS:000295084000002
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30533]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Liu,B. Luo,Z. Y. Sun,et al. Ab initio investigation of the noncollinear magnetic structure of CeFeAsO[J]. Physical Review B,2011,84(11).
APA	J. Liu,B. Luo,Z. Y. Sun,H. H. Fu,&K. L. Yao.(2011).Ab initio investigation of the noncollinear magnetic structure of CeFeAsO.Physical Review B,84(11).
MLA	J. Liu,et al."Ab initio investigation of the noncollinear magnetic structure of CeFeAsO".Physical Review B 84.11(2011).