Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds

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{
  "revision": 7, 
  "id": "2126", 
  "created": "2024-04-01T07:42:15.093658+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:hm-xx", 
    "status": "published", 
    "title": "Phononic origin of the infrared dielectric properties of RE\u2082O\u2083 (RE = Y, Gd, Ho, Lu) compounds", 
    "mcid": "2024.56", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Source data for all figures in the paper, in Excel files.", 
        "key": "Source data.zip", 
        "size": 11588507, 
        "checksum": "md5:f0846a83a3d28e89ba89faf78875cae1"
      }, 
      {
        "description": "README.txt describing the contents of each file inside the .zip file", 
        "key": "README.txt", 
        "size": 765, 
        "checksum": "md5:9f878afb9b10fb7e8be222fca2c7f36d"
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    ], 
    "owner": 74, 
    "_oai": {
      "id": "oai:materialscloud.org:2126"
    }, 
    "keywords": [
      "Infrared", 
      "phonon", 
      "first-principles", 
      "sesquioxides"
    ], 
    "conceptrecid": "2125", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "comment": "Submitted paper in which the source data is discussed (Unpublished yet)", 
        "citation": "Yixiu Luo, Juan Wang, Luchao Sun, Jingyang Wang, Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds, submitted to Modelling and Simulation in Materials Science and Engineering (2024)"
      }
    ], 
    "publication_date": "Apr 15, 2024, 12:35:57", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2126", 
    "description": "Understanding the phononic origin of the infrared dielectric properties of yttria (Y\u2082O\u2083) and other rare-earth sesquioxides (RE\u2082O\u2083) is a fundamental task in the search of appropriate RE\u2082O\u2083 materials that serve particular infrared optical applications. We herein investigate the infrared dielectric properties of RE\u2082O\u2083 (RE = Y, Gd, Ho, Lu) using DFT-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE\u2082O\u2083, among which four IR-active modes originated from large distortions of REO\u2086 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the infrared dielectric parameters of RE\u2082O\u2083 at the far-infrared as well as the vicinity of mid-infrared region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on infrared dielectric properties of RE\u2082O\u2083, and aid the computational design of materials with appropriate infrared properties.", 
    "version": 1, 
    "contributors": [
      {
        "email": "yxluo13s@imr.ac.cn", 
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Luo", 
        "givennames": "Yixiu"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China", 
          "School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China"
        ], 
        "familyname": "Wang", 
        "givennames": "Juan"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Sun", 
        "givennames": "Luchao"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Wang", 
        "givennames": "Jingyang"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-04-15T10:35:57.867953+00:00"
}