Investigation of the crystal structures and electronic features for trivalent praseodymium doped KY(WO4)2 crystal: a theoretical study
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.
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BibTeX
@article{zhang2026investigation,
title = {{Investigation of the crystal structures and electronic features for trivalent praseodymium doped KY(WO4)2 crystal: a theoretical study}},
author = {Dingmei Zhang and Zaifu Jiang and Jingjing Wang and Panlong Kong and Yue Xu and Meng Ju},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-72732-3},
url = {https://www.nature.com/articles/s41598-026-72732-3},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Investigation of the crystal structures and electronic features for trivalent praseodymium doped KY(WO4)2 crystal: a theoretical study
AU - Dingmei Zhang
AU - Zaifu Jiang
AU - Jingjing Wang
AU - Panlong Kong
AU - Yue Xu
AU - Meng Ju
PY - 2026
DA - 2026/10/13
JO - Scientific Reports
DO - 10.1038/s41598-026-72732-3
UR - https://www.nature.com/articles/s41598-026-72732-3
AB - 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.
SN - 2045-2322
ER -