Sophie Beck^1*, Claude Ederer^1*

1 Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093, Zürich, Switzerland

* Corresponding authors emails: sophie.beck@mat.ethz.ch, claude.ederer@mat.ethz.ch

DOI10.24435/materialscloud:2019.0059/v1 [version v1]

Publication date: Oct 17, 2019

How to cite this record

Sophie Beck, Claude Ederer, Charge transfer in LaVO3/LaTiO3 multilayers: Strain-controlled dimensionality of interface metallicity between two Mott insulators, Materials Cloud Archive 2019.0059/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0059/v1

Description

We use density-functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO3 and LaVO3. The metallic layer is due to charge transfer across the interface, which alters the valence state of the transition-metal cations close to the interface. Somewhat counterintuitively, the charge is transferred from the Ti cations with formal d1 electron configuration to the the V cations with formal d2 configuration, thereby increasing the occupation difference of the t2g states. This can be understood as a result of a gradual transition of the charge-transfer energy, or electronegativity, across the interface. The spatial extension of the metallic layer, in particular toward the LaTiO3 side, can be controlled by epitaxial strain, with tensile strain leading to a localization within a thickness of only two unit cells. Our results open up a route for creating a tunable quasi-two-dimensional electron gas in materials with strong electronic correlations.

Materials Cloud sections using this data

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File name	Size	Description
README.txt MD5md5:2420d346aeab605277802fc16f90575b	1.7 KiB	The README contains information on the notebooks and data stored in the archive.
Phys_Rev_M_3_095001.tar.gz MD5md5:ae9fefa94a039d5e4e2f63b47e47ccb2	1.7 MiB	The compressed file contains the jupyter notebooks,and subfolders with the data used by the notebooks to produce the plots found in the publication, and to reproduce the data found in our publication.

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External references

Keywords

Dynamical Mean Field Theory MARVEL/DD5 First-principles calculations Mott insulators Multilayer thin films Superlattices Two-dimensional electron gas