Spin-orbit coupling effects on the stability of two competing structures in Pb/Si(111) and Pb/Ge(111)
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ren, Xiao-Yan | - |
dc.contributor.author | Kim, Hyun-Jung | - |
dc.contributor.author | Yi, Seho | - |
dc.contributor.author | Jia, Yu | - |
dc.contributor.author | Cho, Jun-Hyung | - |
dc.date.accessioned | 2022-07-15T13:43:21Z | - |
dc.date.available | 2022-07-15T13:43:21Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2016-08 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/154217 | - |
dc.description.abstract | Using first-principles density-functional theory (DFT) calculations with/without including the spin-orbit coupling (SOC), we systematically investigate the (4/3)-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing structural models termed the H-3 and T-4 structures. We find that the SOC influences the relative stability of the two structures in both the Pb/Si(111) and the Pb/Ge(111) systems, i.e., our DFT calculation without including the SOC predicts that the T-4 structure is energetically favored over the H-3 structure by Delta E = 25 meV for Pb/Si(111) and 22 meV for Pb/Ge(111), but the inclusion of SOC reverses their relative stability as Delta E = -12 and -7 meV, respectively. Our analysis shows that the SOC-induced switching of the ground state is attributed to a more asymmetric surface charge distribution in the H-3 structure compared to the T-4 structure, which is associated with the hybridization of the Pb p(x), p(y), and p(z) orbitals. This asymmetry of surface charge distribution gives rise to a relatively larger Rashba spin splitting of surface states as well as a relatively larger pseudogap opening in the H-3 structure. By the nudged elastic-band calculation, we obtain a sizable energy barrier from the H-3 to the T-4 structure as similar to 0.59 and similar to 0.27 eV for Pb/Si(111) and Pb/Ge(111), respectively. Based on the predicted thermodynamics and kinetics of Pb/Si(111) and Pb/Ge(111), we suggest not only the coexistence of the two energetically competing structures at low temperatures, but also the order-disorder transition at high temperatures. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | Spin-orbit coupling effects on the stability of two competing structures in Pb/Si(111) and Pb/Ge(111) | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun-Hyung | - |
dc.identifier.doi | 10.1103/PhysRevB.94.075436 | - |
dc.identifier.scopusid | 2-s2.0-84985982497 | - |
dc.identifier.wosid | 000381889400005 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.94, pp.1 - 5 | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 94 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 5 | - |
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 | PHASE-TRANSITIONS | - |
dc.subject.keywordPlus | GE(111) | - |
dc.subject.keywordPlus | PB | - |
dc.subject.keywordPlus | WAVE | - |
dc.subject.keywordPlus | SUPERCONDUCTIVITY | - |
dc.subject.keywordPlus | SURFACES | - |
dc.subject.keywordPlus | SI(111) | - |
dc.subject.keywordPlus | METALS | - |
dc.subject.keywordPlus | LIQUID | - |
dc.subject.keywordPlus | BAND | - |
dc.identifier.url | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.075436 | - |
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.