Alberto Carta^1*, Claude Ederer^1*

1 Materials Theory group, Eidgenössische Technische Hochschule Zürich (ETH), 8093 Zürich, Switzerland

* Corresponding authors emails: alberto.carta@mat.ethz.ch, claude.ederer@mat.ethz.ch

DOI10.24435/materialscloud:tc-ye [version v1]

Publication date: Mar 27, 2023

How to cite this record

Alberto Carta, Claude Ederer, Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO₃ from first principles calculations, Materials Cloud Archive 2023.51 (2023), https://doi.org/10.24435/materialscloud:tc-ye

Description

We present a potential explanation for the strain-induced metal-insulator transition that has recently been observed in thin films of SrCrO₃ using density-functional theory (DFT) and its extension to DFT+U. Our calculations show that the unstrained system exhibits a C-type antiferromagnetically ordered ground state, which is near to a Jahn-Teller instability, given realistic values of the Hubbard U parameter. However, the significant energy overlap between the higher-lying d_xy band and the d_xz/d_yz band works against the JT distortion's. When epitaxially strained, this overlap is reduced by the lowering of the d_xyband relative to d_xz/d_yz as the system gets closer to the nominal integer filling. The degeneracy between the d_xz and d_yz orbitals is subsequently lifted by the JT distortion, opening a gap in the electronic band structure.

Materials Cloud sections using this data

Files

File name	Size	Description
JT_srcro3_materials_cloud.zip MD5md5:89e914d1cf76a3cd7235dc9445ba3ae7	678.2 KiB	Input files used to obtain the data presented in each of the figures from fig3 to fig6

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External references

Keywords

MARVEL/DD5 Jahn-Teller effect Orbital order DFT+U SrCrO3