Underlying mechanism of charge transfer in Li-doped MgH16 at high pressure
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wang, Chongze | - |
dc.contributor.author | Yi, Seho | - |
dc.contributor.author | Liu, Shuyuan | - |
dc.contributor.author | Cho, Jun-Hyung | - |
dc.date.accessioned | 2022-07-07T11:16:02Z | - |
dc.date.available | 2022-07-07T11:16:02Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2020-11 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/144434 | - |
dc.description.abstract | A lithium-doped magnesium hydride Li2MgH16 was recently reported [Y. Sun et al., Phys. Rev. Lett. 123, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature T-c under high pressure. Based on first-principles density-functional theory calculations, we reveal that the Li dopants locating in the pyroclore lattice sites give rise to the excess electrons distributed outside Li atoms. Such loosely bound anionic electrons are easily captured to stabilize a clathrate structure consisting of H cages. This addition of anionic electrons to H cages enhances the H-derived electronic density of states at the Fermi level, thereby leading to a high-T-c superconductivity. We thus propose that the electride nature of Li dopants is an essential ingredient in the charge transfer between Li dopants and H atoms. Our findings offer a deeper understanding of the underlying mechanism of charge transfer in Li2MgH16 at high pressure. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | Underlying mechanism of charge transfer in Li-doped MgH16 at high pressure | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun-Hyung | - |
dc.identifier.doi | 10.1103/PhysRevB.102.184509 | - |
dc.identifier.scopusid | 2-s2.0-85097209560 | - |
dc.identifier.wosid | 000589599000007 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.102, no.18, pp.1 - 6 | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 102 | - |
dc.citation.number | 18 | - |
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.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | Calculations | - |
dc.subject.keywordPlus | Charge transfer | - |
dc.subject.keywordPlus | Density functional theory | - |
dc.subject.keywordPlus | Lattice theory | - |
dc.subject.keywordPlus | Magnesium compounds | - |
dc.subject.keywordPlus | Superconducting transition temperature | - |
dc.subject.keywordPlus | Lithium compounds | - |
dc.subject.keywordPlus | Anionic electrons | - |
dc.subject.keywordPlus | Clathrate structure | - |
dc.subject.keywordPlus | Excess electrons | - |
dc.subject.keywordPlus | First-principles density functional theory | - |
dc.subject.keywordPlus | High pressure | - |
dc.subject.keywordPlus | High-Tc superconductivity | - |
dc.subject.keywordPlus | Lattice sites | - |
dc.subject.keywordPlus | Magnesium hydride | - |
dc.identifier.url | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.184509 | - |
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.