Electronic structure and half-metallic property of Si3CaC4

doi:10.1140/epjb/e2011-20592-0

IMR OpenIR

	Electronic structure and half-metallic property of Si3CaC4
	Huang, H. M.1; Yao, K. L.2,3
通讯作者	Huang, H. M.(smilehhm@163.com)
	2011-10-01
发表期刊	EUROPEAN PHYSICAL JOURNAL B
ISSN	1434-6028
卷号	83 期号:3 页码:319-323
摘要	The electronic structures and magnetic properties of Si3CaC4 in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (DFT). The calculations predict stable ferromagnetic ground state in Si3CaC4, resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 mu(B) per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show half-metallic (HM) ferromagnetic property for Si3CaC4. The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si3CaC4 can be explained by the hole-mediated double exchange mechanism. The sensitivity of half-metallicity of Si3CaC4 as a function of lattice constant is also discussed, and the half-metallicity can be kept in a wider lattice constant range.
资助者	National Natural Science Foundation of China ; Scientific Research Items Foundation of Hubei Educational Committee
DOI	10.1140/epjb/e2011-20592-0
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10974048] ; Scientific Research Items Foundation of Hubei Educational Committee[B20111807]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000296633600002
出版者	SPRINGER
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/321006/103896
专题	中国科学院金属研究所
通讯作者	Huang, H. M.
作者单位	1.Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Huang, H. M.,Yao, K. L.. Electronic structure and half-metallic property of Si3CaC4[J]. EUROPEAN PHYSICAL JOURNAL B,2011,83(3):319-323.
APA	Huang, H. M.,&Yao, K. L..(2011).Electronic structure and half-metallic property of Si3CaC4.EUROPEAN PHYSICAL JOURNAL B,83(3),319-323.
MLA	Huang, H. M.,et al."Electronic structure and half-metallic property of Si3CaC4".EUROPEAN PHYSICAL JOURNAL B 83.3(2011):319-323.