Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations

IMR OpenIR

	Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations
	J. Chen; G. Y. Gao; K. L. Yao; M. H. Song
	2011
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	509 期号:42 页码:10172-10178
摘要	The structural, electronic and magnetic properties of the compounds GeKCa and SnKCa with half-Heusler structure excluding transition metals are investigated by using the first-principles pseudopotential plane wave method based on density functional theory. From the calculated total energies of three possible atomic arrangements we obtain the most stable structure for GeKCa and SnKCa where Ge (Sn), K and Ca occupy the (0, 0, 0), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) positions, respectively. It is shown that both GeKCa and SnKCa with the most stable atomic arrangement exhibit half-metallicity with large half-metallic gaps (0.28 and 0.27 eV, respectively) and with an integer magnetic moment of 1.00 mu(B) per formula unit. The magnetic moment mainly originates from Ge (Sn) p electrons, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state for both compounds. We also find that the half-metallicity can be maintained up to the lattice contraction of 10% and 13% for GeKCa and SnKCa, respectively. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[chen, jun; gao, g. y.; yao, k. l.; song, m. h.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;guoying_gao@163.com
关键词	Half-metallic First-principles Calculations Half-heusler Alloy Alloys Temperature Sb Electron Te Se
URL	查看原文
WOS记录号	WOS:000295978700002
引用统计	被引频次：76[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/321006/30256
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Chen,G. Y. Gao,K. L. Yao,et al. Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations[J]. Journal of Alloys and Compounds,2011,509(42):10172-10178.
APA	J. Chen,G. Y. Gao,K. L. Yao,&M. H. Song.(2011).Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations.Journal of Alloys and Compounds,509(42),10172-10178.
MLA	J. Chen,et al."Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations".Journal of Alloys and Compounds 509.42(2011):10172-10178.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Half-metallic ferrom（685KB）			开放获取	--