Ab initio investigation of the noncollinear magnetic structure of CeFeAsO

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	Ab initio investigation of the noncollinear magnetic structure of CeFeAsO
	J. Liu; B. Luo; Z. Y. Sun; H. H. Fu; K. L. Yao
	2011
发表期刊	Physical Review B
ISSN	1098-0121
卷号	84 期号:11
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.
部门归属	[liu, juan; luo, bo; sun, zhaoyu; fu, huahua; yao, kailun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [liu, juan; luo, bo; sun, zhaoyu; fu, huahua; yao, kailun] huazhong univ sci & technol, wuhan pulsed magnet field ctr, wuhan 430074, peoples r china. [yao, kailun] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;liu, j (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;jlphys@gmail.com
关键词	Layered Quaternary Compound Phase-diagram Superconductivity Smfeaso1-xfx Instability
URL	查看原文
WOS记录号	WOS:000295084000002
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30533
专题	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).