Electronic structure and half-metallic property of Si3CaC4

doi:10.1140/epjb/e2011-20592-0

CORC > 金属研究所 > 中国科学院金属研究所

	Electronic structure and half-metallic property of Si3CaC4
	Huang, H. M.1; Yao, K. L.2,3
刊名	EUROPEAN PHYSICAL JOURNAL B
	2011-10-01
卷号	83 期号:3 页码:319-323
ISSN号	1434-6028
DOI	10.1140/epjb/e2011-20592-0
通讯作者	Huang, H. M.(smilehhm@163.com)
英文摘要	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.
资助项目	National Natural Science Foundation of China[10974048] ; Scientific Research Items Foundation of Hubei Educational Committee[B20111807]
WOS研究方向	Physics
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000296633600002
资助机构	National Natural Science Foundation of China ; Scientific Research Items Foundation of Hubei Educational Committee
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103895]
专题	金属研究所_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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 3.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, 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.