{
  "abstract": "Potassium yttrium tungstate (KY(WO4)2) doped with rare-earth ions exhibits efficient continuous laser activities in the near-infrared spectrum, suggesting its great potential as the new-generation of laser crystals. In this work, we report the structural evolution of KY(WO4)2 doped with Pr3+ using the CALYPSO structure search method in combination with first-principles calculations. A novel structure of KY(WO4)2:Pr crystal with P2 space group is identified for the first time. The impurity Pr3+ ion can naturally occupy the Y3+ site in the host crystal. The doping concentration of Pr3+ for the system is equal to 12.5%. The electronic features of the KY(WO4)2:Pr is calculated by LDA + U method. The results show a gap of 3.106 eV in the electronic band structure, which implies that the KY(WO4)2:Pr possesses a semiconductor character. The analysis of the partial density of states demonstrates that the introducing of impurity Pr3+ ion into KY(WO4)2 leads to a transformation of the electronic states. Based on the electron localization functions and Bader charge analyses, the ionic bonding character of Pr–O in KY(WO4)2:Pr structure are clarified. The absorption coefficient spectra of the KY(WO4)2:Pr indicate a blue shift toward higher energies. These results could not only enrich the fundamental understanding on the structural evolution of rare-earth doped KY(WO4)2, but also provide information for designing the new laser materials.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "Dingmei Zhang"
    },
    {
      "name": "Zaifu Jiang"
    },
    {
      "name": "Jingjing Wang"
    },
    {
      "name": "Panlong Kong"
    },
    {
      "name": "Yue Xu"
    },
    {
      "name": "Meng Ju"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cr1564hnb22g4.bib",
  "cited_by": 0,
  "doi": "10.1038/s41598-026-72732-3",
  "fulltext_url": "https://doi.org/10.1038/s41598-026-72732-3",
  "id": "cr1564hnb22g4",
  "issns": [
    "2045-2322"
  ],
  "landing_url": "https://www.nature.com/articles/s41598-026-72732-3",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0",
  "metadata_licence": null,
  "native_subjects": [
    [
      "lcc",
      "Q"
    ],
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      "lcc",
      "R"
    ],
    [
      "openalex",
      "2504|Crystal Structures and Properties"
    ]
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  "openalex": "W7221724068",
  "pdf_url": "https://www.nature.com/articles/s41598-026-72732-3.pdf",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-13",
  "publisher": "Springer Science and Business Media LLC",
  "ris": "https://research.draconitic.com/paper/cr1564hnb22g4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:26Z",
      "native_id": "10.1038/s41598-026-72732-3",
      "source": "crossref",
      "url": "https://www.nature.com/articles/s41598-026-72732-3"
    },
    {
      "first_seen": "2026-10-30T13:45:57Z",
      "native_id": "671e451b1ca64509b2f7ed53024de1e8",
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      "url": "https://doi.org/10.1038/s41598-026-72732-3"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Crystal Structures and Properties",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Investigation of the crystal structures and electronic features for trivalent praseodymium doped KY(WO4)2 crystal: a theoretical study",
  "title_text": "Investigation of the crystal structures and electronic features for trivalent praseodymium doped KY(WO4)2 crystal: a theoretical study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T13:45:57Z",
  "url": "https://research.draconitic.com/paper/cr1564hnb22g4",
  "venue": "Scientific Reports",
  "versions": []
}