Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor LaH10
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yi, Seho | - |
dc.contributor.author | Wang, Chongze | - |
dc.contributor.author | Jeon, Hyunsoo | - |
dc.contributor.author | Cho, Jun-Hyung | - |
dc.date.accessioned | 2022-07-07T01:19:03Z | - |
dc.date.available | 2022-07-07T01:19:03Z | - |
dc.date.created | 2021-05-11 | - |
dc.date.issued | 2021-02 | - |
dc.identifier.issn | 2475-9953 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/142415 | - |
dc.description.abstract | Lanthanum hydride (LaH10) with a sodalitelike clathrate structure was experimentally synthesized to exhibit a near-room-temperature superconductivity under megabar pressures. Based on first-principles density-functional theory calculations, we reveal that the metal framework of La atoms has excess electrons at interstitial regions. Such anionic electrons are easily captured to form a stable clathrate structure of H cages. We thus propose that the charge transfer from La to H atoms is mostly driven by the electride property of the La framework. Furthermore, the interaction between La atom and H cage induces a delocalization of La 5p semicore states to hybridize with the H 1s state. Consequently, the bonding nature of LaH10 is characterized as a mixture of ionic and covalent bonding between La atom and H cage. Our findings demonstrate that anionic and semicore electrons play important roles in stabilizing clathrate H cages in LaH10, which can be broadly applicable to other compressed rare-earth hydrides with clathrate structures. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | Stability and bonding nature of clathrate H cages in a near-room-temperature superconductor LaH10 | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun-Hyung | - |
dc.identifier.doi | 10.1103/PhysRevMaterials.5.024801 | - |
dc.identifier.scopusid | 2-s2.0-85101113431 | - |
dc.identifier.wosid | 000617050000001 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW MATERIALS, v.5, no.2, pp.1 - 6 | - |
dc.relation.isPartOf | PHYSICAL REVIEW MATERIALS | - |
dc.citation.title | PHYSICAL REVIEW MATERIALS | - |
dc.citation.volume | 5 | - |
dc.citation.number | 2 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 6 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.subject.keywordPlus | TRANSITIONLAN | - |
dc.subject.keywordPlus | THANUMHY | - |
dc.subject.keywordPlus | DROGEN | - |
dc.subject.keywordPlus | HYDRIDE | - |
dc.subject.keywordPlus | CEH9 | - |
dc.identifier.url | https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.024801 | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
222, Wangsimni-ro, Seongdong-gu, Seoul, 04763, Korea+82-2-2220-1365
COPYRIGHT © 2021 HANYANG UNIVERSITY.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.