{"title":"Coexisting Type-I nodal Loop, Hybrid nodal loop and nodal surface in electride Li5Sn","authors":"","doi":"10.1016/j.commatsci.2024.113390","DOIUrl":null,"url":null,"abstract":"<div><p>Topological electride as a quantum material, which possess unique electronic properties of both electrides and topological materials, have garnered widespread attention, showcasing vast potential application in electronic device and beyond. However, the number of electride materials exhibiting multiple topological phases remains limited. In this work, based on first-principles calculations and symmetry analysis, we present Li<sub>5</sub>Sn as a electride, characterized by various topological nodal loops and nodal surfaces. The Li<sub>5</sub>Sn contains interstitial electrons confined in zero-dimensional lattice cavities. The bands predominantly contributed by these interstitial electrons give rise to multiple topological phases, including Type-I and Hybrid nodal loops in the <em>k</em><sub>z</sub> = 0 plane, and nodal surfaces in the <em>k</em><sub>z</sub> = π/c plane. Symmetry analysis reveals that these nodal loops are protected by two independent mechanisms: the coexistence of spatial inversion (<em>P</em>) and time-reversal (<em>T</em>) symmetries, and mirror (<em>M</em><sub>z</sub>) symmetry. The resulting drumhead surface states are clearly observable. In summary, our research offers a platform for exploring the novel properties of topological electrides.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624006116","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Topological electride as a quantum material, which possess unique electronic properties of both electrides and topological materials, have garnered widespread attention, showcasing vast potential application in electronic device and beyond. However, the number of electride materials exhibiting multiple topological phases remains limited. In this work, based on first-principles calculations and symmetry analysis, we present Li5Sn as a electride, characterized by various topological nodal loops and nodal surfaces. The Li5Sn contains interstitial electrons confined in zero-dimensional lattice cavities. The bands predominantly contributed by these interstitial electrons give rise to multiple topological phases, including Type-I and Hybrid nodal loops in the kz = 0 plane, and nodal surfaces in the kz = π/c plane. Symmetry analysis reveals that these nodal loops are protected by two independent mechanisms: the coexistence of spatial inversion (P) and time-reversal (T) symmetries, and mirror (Mz) symmetry. The resulting drumhead surface states are clearly observable. In summary, our research offers a platform for exploring the novel properties of topological electrides.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.