Show simple item record

dc.contributor.author
Chen, Ji
dc.contributor.author
Bogdanov, Nikolay A.
dc.contributor.author
Usvyat, Denis
dc.contributor.author
Fang, Wei
dc.contributor.author
Michaelides, Angelos
dc.contributor.author
Alavi, Ali
dc.date.accessioned
2020-12-07T10:04:05Z
dc.date.available
2020-12-06T19:31:48Z
dc.date.available
2020-12-07T10:04:05Z
dc.date.issued
2020-11-28
dc.identifier.issn
0021-9606
dc.identifier.issn
1089-7690
dc.identifier.other
10.1063/5.0030658
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/454808
dc.description.abstract
Oxygen vacancies are ubiquitous in TiO2 and play key roles in catalysis and magnetism applications. Despite being extensively investigated, the electronic structure of oxygen vacancies in TiO2 remains controversial both experimentally and theoretically. Here, we report a study of a neutral oxygen vacancy in TiO2 using state-of-the-art quantum chemical electronic structure methods. We find that the ground state is a color center singlet state in both the rutile and the anatase phases of TiO2. Specifically, embedded coupled cluster with singles, doubles, and perturbative triples calculations find, for an oxygen vacancy in rutile, that the lowest triplet state energy is 0.6 eV above the singlet state, and in anatase, the triplet state energy is higher by 1.4 eV. Our study provides fresh insights into the electronic structure of the oxygen vacancy in TiO2, clarifying earlier controversies and potentially inspiring future studies of defects with correlated wave function theories.
en_US
dc.language.iso
en
en_US
dc.publisher
American Institute of Physics
en_US
dc.title
The color center singlet state of oxygen vacancies in TiO2
en_US
dc.type
Journal Article
dc.date.published
2020-11-24
ethz.journal.title
The Journal of Chemical Physics
ethz.journal.volume
153
en_US
ethz.journal.issue
20
en_US
ethz.journal.abbreviated
J. Chem. Phys.
ethz.pages.start
204704
en_US
ethz.size
6 p.
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Melville, NY
en_US
ethz.publication.status
published
en_US
ethz.date.deposited
2020-12-06T19:32:09Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2020-12-07T10:04:19Z
ethz.rosetta.lastUpdated
2022-03-29T04:11:24Z
ethz.rosetta.versionExported
true
ethz.COinS
ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.atitle=The%20color%20center%20singlet%20state%20of%20oxygen%20vacancies%20in%20TiO2&rft.jtitle=The%20Journal%20of%20Chemical%20Physics&rft.date=2020-11-28&rft.volume=153&rft.issue=20&rft.spage=204704&rft.issn=0021-9606&1089-7690&rft.au=Chen,%20Ji&Bogdanov,%20Nikolay%20A.&Usvyat,%20Denis&Fang,%20Wei&Michaelides,%20Angelos&rft.genre=article&rft_id=info:doi/10.1063/5.0030658&
 Search print copy at ETH Library

Files in this item

FilesSizeFormatOpen in viewer

There are no files associated with this item.

Publication type

Show simple item record