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

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{
  "revision": 7, 
  "id": "1691", 
  "created": "2023-03-13T16:55:27.976463+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:tc-ye", 
    "status": "published", 
    "title": "Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO\u2083 from first principles calculations", 
    "mcid": "2023.51", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Input files used to obtain the data presented in each of the figures from fig3 to fig6", 
        "key": "JT_srcro3_materials_cloud.zip", 
        "size": 694451, 
        "checksum": "md5:89e914d1cf76a3cd7235dc9445ba3ae7"
      }
    ], 
    "owner": 973, 
    "_oai": {
      "id": "oai:materialscloud.org:1691"
    }, 
    "keywords": [
      "MARVEL/DD5", 
      "Jahn-Teller effect", 
      "Orbital order", 
      "DFT+U", 
      "SrCrO3"
    ], 
    "conceptrecid": "1690", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevMaterials.6.075004", 
        "url": "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.075004", 
        "citation": "A. Carta,  & C. Ederer, Phys. Rev. Mater., 6, 075004 (2022)."
      }
    ], 
    "publication_date": "Mar 27, 2023, 14:44:54", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1691", 
    "description": "We present a potential explanation for the strain-induced metal-insulator transition that has recently been observed in thin films of SrCrO\u2083 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<sub>xy</sub> band and the d<sub>xz</sub>/d<sub>yz</sub> band works against the JT distortion's. When epitaxially strained, this overlap is reduced by the lowering of the d<sub>xy</sub>band relative to d<sub>xz</sub>/d<sub>yz</sub> as the system gets closer to the nominal integer filling. The degeneracy between the d<sub>xz</sub> and d<sub>yz</sub> orbitals is subsequently lifted by the JT distortion, opening a gap in the electronic band structure.", 
    "version": 1, 
    "contributors": [
      {
        "email": "alberto.carta@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory group, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH), 8093 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Carta", 
        "givennames": "Alberto"
      }, 
      {
        "email": "claude.ederer@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory group, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich (ETH), 8093 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Ederer", 
        "givennames": "Claude"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-03-27T12:44:54.552024+00:00"
}