First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba)

IMR OpenIR

	First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba)
	Li, Ronghan; Xie, Qing; Cheng, Xiyue; Li, Dianzhong; Li, Yiyi; Chen, Xing-Qiu; xingqiu.chen@imr.ac.cn
	2015
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	92 期号:20 页码:-
摘要	By means of first-principles calculations in combination with universal evolutionary structure search, we identified the crystalline structure of long-term argued M3Bi2 (M = Sr, Ca, and Ba), which crystallizes in a tubelike structure stacked by buckled graphenelike layers. The analyses of electronic structures revealed that this type of M3Bi2 is a native wide-gap three-dimensional topological insulator with the inverted band order induced mainly by crystal field effect. The spin-orbit coupling effect was found to open the band gap and further enhance the band inversion. Among them, Sr3Bi2 is most attractive due to its largest fundamental gap of about 0.3 eV and the directly inverted band gap of 0.81 eV at Gamma obtained within the framework of Green functionals (GW). Moreover, the computation also evidences that their tubelike structure is suitable for further treatment via magnetic dopants, which prefer to occupy 1b site. Interestingly, the ferromagnetic insulating state has been achieved for V- and Mn-doped cases. This may provide a further opportunity to observe the quantized anomalous Hall effect in its thin films.
部门归属	[li, ronghan ; xie, qing ; cheng, xiyue ; li, dianzhong ; li, yiyi ; chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china
资助者	Hundred Talents Project of the Chinese Academy of Sciences and from the Major Research Plan [91226204]; Key Research Program of Chinese Academy of Sciences [KGZDEW-T06]; NSFC of China [51474202, 51174188]; Beijing Supercomputing Center of CAS
收录类别	sci
语种	英语
WOS记录号	WOS:000365773500004
引用统计	被引频次：5[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/321006/74856
专题	中国科学院金属研究所
通讯作者	xingqiu.chen@imr.ac.cn
推荐引用方式 GB/T 7714	Li, Ronghan,Xie, Qing,Cheng, Xiyue,et al. First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba)[J]. PHYSICAL REVIEW B,2015,92(20):-.
APA	Li, Ronghan.,Xie, Qing.,Cheng, Xiyue.,Li, Dianzhong.,Li, Yiyi.,...&xingqiu.chen@imr.ac.cn.(2015).First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba).PHYSICAL REVIEW B,92(20),-.
MLA	Li, Ronghan,et al."First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba)".PHYSICAL REVIEW B 92.20(2015):-.