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dc.contributor.author
Beck, Sophie
dc.contributor.author
Ederer, Claude
dc.date.accessioned
2020-12-22T08:52:09Z
dc.date.available
2020-12-22T03:42:17Z
dc.date.available
2020-12-22T08:52:09Z
dc.date.issued
2020-12
dc.identifier.issn
2475-9953
dc.identifier.other
10.1103/PhysRevMaterials.4.125002
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/457967
dc.description.abstract
In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between the correlated metal CaVO3 and the two typical substrate materials SrTiO3 and LaAlO3. We find that the CaVO3/SrTiO3 interface has only a marginal influence on the CaVO3 thin film, with the dominant effect being the (bulklike) epitaxial strain imposed by the large lattice mismatch, rendering the CaVO3 film insulating due to the enhanced orbital polarization related to the strong level splitting between the t2g orbitals. In contrast, at the polar CaVO3/LaAlO3 interface, the presence of the interface can have a huge effect on the physical properties, depending both on the specific interface termination and on the specific boundary conditions imposed by the multilayer geometry. We compare three approaches to modeling the CaVO3/LaAlO3 interface, all of which impose a different set of (electrostatic) boundary conditions. Our results demonstrate that different substrates, interface terminations, and electrostatic boundary conditions can drastically affect the properties of thin-film heterostructures, indicating the potential tunability of the interfacial properties via multilayer engineering. (© 2020 American Physical Society.).
en_US
dc.language.iso
en
en_US
dc.publisher
American Physical Society
en_US
dc.title
Tailoring interfacial properties in CaVO3 thin films and heterostructures with SrTiO3 and LaAlO3: A DFT+DMFT study
en_US
dc.type
Journal Article
dc.date.published
2020-12-10
ethz.journal.title
Physical Review Materials
ethz.journal.volume
4
en_US
ethz.journal.issue
12
en_US
ethz.journal.abbreviated
Phys. Rev. Materials
ethz.pages.start
125002
en_US
ethz.size
13 p.
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
College Park, MD
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02160 - Dep. Materialwissenschaft / Dep. of Materials::03903 - Spaldin, Nicola A. / Spaldin, Nicola A.
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02160 - Dep. Materialwissenschaft / Dep. of Materials::03903 - Spaldin, Nicola A. / Spaldin, Nicola A.
ethz.date.deposited
2020-12-22T03:42:27Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2020-12-22T08:52:16Z
ethz.rosetta.lastUpdated
2021-02-15T22:47:39Z
ethz.rosetta.versionExported
true
ethz.COinS
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