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Computational design of flexible electrides with nontrivial band topology
Zhu, Sheng-Cai; Wang, Lei; Qu, Jing-Yu; Wang, Jun-Jie; Frolov, Timofey; Chen, Xing-Qiu; Zhu, Qiang
2019-02-25
Source PublicationPHYSICAL REVIEW MATERIALS
ISSN2475-9953
Volume3Issue:2
AbstractElectrides, 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.
Indexed BySCI
Language英语
WOS IDWOS:000459927600003
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81360
Collection中国科学院金属研究所
Recommended Citation
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).
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).
MLA Zhu, Sheng-Cai,et al."Computational design of flexible electrides with nontrivial band topology".PHYSICAL REVIEW MATERIALS 3.2(2019).
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