Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorShang, Honghuien_US
dc.contributor.authorArgondizzo, Adamen_US
dc.contributor.authorTan, Shijingen_US
dc.contributor.authorZhao, Jinen_US
dc.contributor.authorRinke, Patricken_US
dc.contributor.authorCarbogno, Christianen_US
dc.contributor.authorScheffler, Matthiasen_US
dc.contributor.authorPetek, Hrvojeen_US
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.groupauthorComputational Electronic Structure Theoryen
dc.contributor.organizationFritz-Haber-Institut der Max-Planck-Gesellschaften_US
dc.contributor.organizationUniversity of Pittsburghen_US
dc.contributor.organizationUniversity of Science and Technology of Chinaen_US
dc.date.accessioned2021-01-25T10:19:05Z
dc.date.available2021-01-25T10:19:05Z
dc.date.issued2019-12-05en_US
dc.description| openaire: EC/H2020/676580/EU//NoMaD
dc.description.abstractRutile TiO2 is a paradigmatic transition-metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in general semiconductors or metals where the frontier orbitals have a strong d-band character, depend on temperature, we perform a comprehensive theoretical and experimental study of the effects of electron-phonon (e-p) interactions. In a two-photon photoemission (2PP) spectroscopy study we observe an unusual temperature dependence of electronic band energies within the conduction band of reduced rutile TiO2, which is contrary to the well-understood sp-band semiconductors and points to a so far unexplained dichotomy in how the e-p interactions affect differently the materials where the frontier orbitals are derived from the sp- and d orbitals. To develop a broadly applicable model, we employ state-of-the-art first-principles calculations that explain how phonons promote interactions between the Ti-3d orbitals of the conduction band within the octahedral crystal field. The characteristic difference in e-p interactions experienced by the Ti-3d orbitals of rutile TiO2 crystal lattice are contrasted with the more familiar behavior of the Si-2s orbitals of stishovite SiO2 polymorph, in which the frontier 2s orbital experiences a similar crystal field with the opposite effect. The findings of this analysis of how e-p interactions affect the d- and sp-orbital derived bands can be generally applied to related materials in a crystal field. The calculated temperature dependence of d-orbital derived band energies agrees well with and explains the temperature-dependent inter-d-band transitions recorded in 2PP spectroscopy of TiO2. The general understanding of how e-p interactions affect d-orbital derived bands is likely to impact the understanding of temperature-dependent properties of highly correlated materials.en
dc.description.versionPeer revieweden
dc.format.extent10
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationShang, H, Argondizzo, A, Tan, S, Zhao, J, Rinke, P, Carbogno, C, Scheffler, M & Petek, H 2019, ' Electron-phonon coupling in d-electron solids : A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission ', PHYSICAL REVIEW RESEARCH, vol. 1, no. 3, 033153 . https://doi.org/10.1103/PhysRevResearch.1.033153en
dc.identifier.doi10.1103/PhysRevResearch.1.033153en_US
dc.identifier.issn2643-1564
dc.identifier.otherPURE UUID: edeedd0f-1010-4612-97b3-98286e48d15aen_US
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/edeedd0f-1010-4612-97b3-98286e48d15aen_US
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/55239221/Shang_Electron_proton.PhysRevResearch.1.033153.pdfen_US
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/102282
dc.identifier.urnURN:NBN:fi:aalto-202101251592
dc.language.isoenen
dc.publisherAmerican Physical Society
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaDen_US
dc.relation.ispartofseriesPHYSICAL REVIEW RESEARCHen
dc.relation.ispartofseriesVolume 1, issue 3en
dc.rightsopenAccessen
dc.subject.keywordOPTICAL-PROPERTIESen_US
dc.subject.keywordLATTICE-DYNAMICSen_US
dc.subject.keywordDIELECTRIC FUNCTIONen_US
dc.subject.keywordULTRAFAST DYNAMICSen_US
dc.subject.keywordCRITICAL-POINTSen_US
dc.subject.keywordBAND-STRUCTUREen_US
dc.subject.keywordGAPen_US
dc.subject.keywordSTATEen_US
dc.subject.keywordTRANSITIONen_US
dc.subject.keywordSPECTRAen_US
dc.titleElectron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemissionen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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