Computational design of flexible electrides with nontrivial band topology

doi:10.1103/PhysRevMaterials.3.024205

CORC > 金属研究所 > 中国科学院金属研究所

	Computational design of flexible electrides with nontrivial band topology
	Zhu, Sheng-Cai 1; Wang, Lei 2; Qu, Jing-Yu 1,3; Wang, Jun-Jie 4; Frolov, Timofey 5; Chen, Xing-Qiu 2; Zhu, Qiang 1
刊名	PHYSICAL REVIEW MATERIALS
	2019-02-25
卷号	3 期号:2 页码:15
ISSN号	2475-9953
DOI	10.1103/PhysRevMaterials.3.024205
通讯作者	Chen, Xing-Qiu(xinqiu.chen@imr.ac.cn)
英文摘要	Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to identify a new prototype of A(3)B electride in which both interlayer spacings and intralayer vacancies provide channels to accommodate the excess electrons in the crystal. This A(3)B type of structure is calculated to be thermodynamically stable for two alkaline metals oxides (Rb3O and K3O). Remarkably, the unique feature of multiple types of cavities makes the spatial arrangement of anionic electrons highly flexible via elastic strain engineering and chemical substitution, in contrast to the previously reported electrides characterized by a single topology of interstitial electrons. More importantly, our first-principles calculations reveal that Rb3O is a topological Dirac nodal line semimetal, which is induced by the band inversion at the general electronic k momentums in the Brillouin zone associated with the intersitial electric charges. The discovery of flexible electride in combining with topological electronic properties opens an avenue for electride design and shows great promises in electronic device applications.
资助项目	National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE[DE-NA0001982] ; National Science Fund for Distinguished Young Scholars[51725103] ; NSFC fund[51671193] ; NSFC fund[21703004] ; China scholarship council[201706350087] ; Center for Functional Nanomaterials[DE-AC02-98CH10086] ; U.S. Department of Energy by Lawrence Livermore National Laboratory[DE-AC52-07NA27344]
WOS研究方向	Materials Science
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000459927600003
资助机构	National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE ; National Science Fund for Distinguished Young Scholars ; NSFC fund ; China scholarship council ; Center for Functional Nanomaterials ; U.S. Department of Energy by Lawrence Livermore National Laboratory
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/132307]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, Xing-Qiu
作者单位	1.Univ Nevada, High Pressure Sci & Engn Ctr, Dept Phys & Astron, Las Vegas, NV 89154 USA 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Chinese Acad Sci, Shenyang Natl Lab Mat Sci,Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 3.China Agr Univ, Coll Sci, Beijing 100083, Peoples R China 4.Tokyo Inst Technol, Mat Res Ctr Element Strategy, Midori Ku, 4259-SE3 Nagatsuta Cho, Yokohama, Kanagawa 2268501, Japan 5.Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
推荐引用方式 GB/T 7714	Zhu, Sheng-Cai,Wang, Lei,Qu, Jing-Yu,et al. Computational design of flexible electrides with nontrivial band topology[J]. PHYSICAL REVIEW MATERIALS,2019,3(2):15.
APA	Zhu, Sheng-Cai.,Wang, Lei.,Qu, Jing-Yu.,Wang, Jun-Jie.,Frolov, Timofey.,...&Zhu, Qiang.(2019).Computational design of flexible electrides with nontrivial band topology.PHYSICAL REVIEW MATERIALS,3(2),15.
MLA	Zhu, Sheng-Cai,et al."Computational design of flexible electrides with nontrivial band topology".PHYSICAL REVIEW MATERIALS 3.2(2019):15.