Jaime Souto-Casares^1*, Nicola A. Spaldin¹, Claude Ederer¹

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

* Corresponding authors emails: jaime.soutocasares@mat.ethz.ch

DOI10.24435/materialscloud:2019.0066/v1 [version v1]

Publication date: Oct 24, 2019

How to cite this record

Jaime Souto-Casares, Nicola A. Spaldin, Claude Ederer, DFT+DMFT study of oxygen vacancies in a Mott insulator, Materials Cloud Archive 2019.0066/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0066/v1

Description

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we study the effect of oxygen vacancies in LaTiO3, a prototypical Mott insulator close to the MIT. We show that the introduction of oxygen vacancies creates a vacancy-related band immediately below the partially filled Ti-t 2g bands. We study the effect of this additional band on the Mott MIT using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), employing a minimal correlated subspace consisting of effective Ti-t 2g orbitals plus an additional Wannier function centered on the vacancy site. We find that the Mott insulating state in LaTiO3 is robust to the presence of the vacancy band, which remains fully occupied even in the presence of a local Coulomb repulsion, and therefore does not cause a doping of the Mott insulator

Materials Cloud sections using this data

Files

File name	Size	Description
LTO_OV.tar MD5md5:7e4094d0a2c4c68bfb4a9d7b033d1874	25.9 MiB	Contains input files and the Jupyter notebook to reproduce the figures.
README.txt MD5md5:647e8ac0b9f45c9831d6a094d7d3f633	3.0 KiB	This README contains information about the data package and basic workflow.

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External references

Keywords

MARVEL/DD5 Mott insulators defects electronic structure DFT+DMFT oxygen vacancies