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Abstract <p>Spatial-structural models of clusters of the rare earth-doped yttrium aluminum garnet Nd/Sm/Eu/Gd:YAG have been optimized by the DFT/uB3PW91/SDD method for the minimum potential energy. The characteristic bond lengths, bond angles, charge values, and their changes upon replacement of one yttrium atom by Nd<sup>3+</sup>, Sm<sup>3+</sup>, Eu<sup>3+</sup>, and Gd<sup>3+</sup> ions have been determined. The calculation of IR spectra and the correlation of the calculated and recorded wave numbers for absorption bands of crystalline YAG and Nd/Sm/Eu/Gd:YAG nanoclusters have been performed. The electronic absorption spectrum for Nd/Sm/Eu:YAG models was calculated using the TD-SCF/gen/def2-SVP method. The energy levels were determined, and the bandgap was calculated.</p>

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Quantum-Chemical Determination of Electronic and Vibrational Characteristics of Nd/Sm/Eu/Gd:Y3Al5O12 Structures in Ceramics Synthesized by Laser Sintering

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • S. D. Plekhovich,
  • A. D. Plekhovich,
  • A. M. Kut’in,
  • A. V. Budruev

摘要

Abstract

Spatial-structural models of clusters of the rare earth-doped yttrium aluminum garnet Nd/Sm/Eu/Gd:YAG have been optimized by the DFT/uB3PW91/SDD method for the minimum potential energy. The characteristic bond lengths, bond angles, charge values, and their changes upon replacement of one yttrium atom by Nd3+, Sm3+, Eu3+, and Gd3+ ions have been determined. The calculation of IR spectra and the correlation of the calculated and recorded wave numbers for absorption bands of crystalline YAG and Nd/Sm/Eu/Gd:YAG nanoclusters have been performed. The electronic absorption spectrum for Nd/Sm/Eu:YAG models was calculated using the TD-SCF/gen/def2-SVP method. The energy levels were determined, and the bandgap was calculated.