New theoretical insights into the crystal-field splitting and transition mechanism for Nd³⁺-doped Y₃Al₅O₁₂

Meng JU, Yang XIAO, MingMin ZHONG, Weiguo SUN, Xinxin XIA, Yau Yuen YEUNG, Cheng LU

Research output: Contribution to journalArticles

4 Citations (Scopus)

Abstract

There has been considerable research interest paid to rare-earth transition-metal-doped Y₃Al₅O₁₂, which has great potential for application as a laser crystal of new-type laser devices because of its unique optoelectronic and photophysical properties. Here, we present new research conducted on the structural evolution and crystal-field characteristics of a rare-earth Nd-doped Y₃Al₅O₁₂ laser crystal by using the CALYPSO structure search method and our newly developed WEPMD method. A novel cage-like structure with a Nd³⁺ concentration of 4.16% is uncovered, which belongs to the standardized C₂₂₂ space group. Our results indicate that the impurity Nd³⁺ ions are likely to substitute the Y³⁺ at the central site of the host Y₃Al₅O₁₂ crystal lattice. The laser emission ⁴F3/2 → ⁴I11/2 occurring at 1077 nm is in accord with that of the experimental data. By introducing the proper correlation crystal field, three transitions, ⁴G5/2 → ⁴I9/2, ⁴F7/2 → ⁴I9/2, and ⁴S3/2 → ⁴I9/2, are predicted to be good candidates for laser action. These findings can provide powerful guidelines for further experiments of rare-earth-metal-doped laser crystals. Copyright © 2019 American Chemical Society.
Original languageEnglish
Pages (from-to)10745-10750
JournalACS Applied Materials and Interfaces
Volume11
Issue number11
Early online dateMar 2019
DOIs
Publication statusPublished - 2019

Citation

Ju, M., Xiao, Y., Zhong, M., Sun, W., Xia, X., Yeung, Y.-Y., & Lu, C. (2019). New theoretical insights into the crystal-field splitting and transition mechanism for Nd³⁺-doped Y₃Al₅O₁₂. ACS Applied Materials & Interfaces, 11(11), 10745-10750. doi: 10.1021/acsami.9b00973

Keywords

  • Crystal-field splitting
  • Electronic structure
  • Nd³⁺-doped Y₃Al₅O₁₂
  • Stark energy levels
  • Transition mechanism

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