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Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO₃ from first principles calculations

Alberto Carta1*, Claude Ederer1*

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


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 dxy band and the dxz/dyz band works against the JT distortion's. When epitaxially strained, this overlap is reduced by the lowering of the dxyband relative to dxz/dyz as the system gets closer to the nominal integer filling. The degeneracy between the dxz and dyz orbitals is subsequently lifted by the JT distortion, opening a gap in the electronic band structure.

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

Version history:

2023.51 (version v1) [This version] Mar 27, 2023 DOI10.24435/materialscloud:tc-ye