The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4

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	The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4
	K. L. Yao; L. Q. Wang; Z. L. Liu
	2004
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	130 期号:11 页码:741-744
摘要	We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd3S4 in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd3S4 is found to exhibit anti ferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd3S4 is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions. (C) 2004 Elsevier Ltd. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;wang, lq (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;cattyzeal@etang.com
关键词	Fp_lapw Lsda-sic Afm Hybridization Bronzes Rpd3s4
URL	查看原文
WOS记录号	WOS:000221843500006
引用统计	被引频次：2[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/321006/35681
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,L. Q. Wang,Z. L. Liu. The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4[J]. Solid State Communications,2004,130(11):741-744.
APA	K. L. Yao,L. Q. Wang,&Z. L. Liu.(2004).The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4.Solid State Communications,130(11),741-744.
MLA	K. L. Yao,et al."The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4".Solid State Communications 130.11(2004):741-744.