Publications rendered by f-Spectra Computer Package

  1. Yau Yuen Yeung and Peter A. Tanner (2013). “New analyses of energy level datasets for LaCl3:Ln3+ (Ln = Pr, Nd, Er)”. Journal of Alloys and Compounds, 575C, 54-60. https://doi.org/10.1016/j.jallcom.2013.04.056
  2. Yau Yuen Yeung and Peter A. Tanner (2013). “Parametrization of free ion levels of four isoelectronic 4f2 systems: insights into configuration interaction parameters”. Chemical Physics Letters, 590(18), 46-51. https://doi.org/10.1016/j.cplett.2013.10.070
  3. XIE Lin-Hua and YEUNG Yau-Yuen (2013). “Study of the defect structure and crystal-field parameters of α-Al2O3:Yb3+”. Applied Magnetic Resonance, 44(8), 917-925. https://doi.org/10.1007/s00723-013-0452-z
  4. Tanner, Peter; Yeung, Yau-yuen; and Ning, Lixin (2013). “What factors affect the 5D0 energy of Eu3+? An investigation of nephelauxetic effects". The Journal of Physical Chemistry A, 117 (13), 2771–2781. https://doi.org/10.1021/jp400247r
  5. Peter A. Tanner and Yau Yuen Yeung (2013). “Nephelauxetic effects in the electronic spectra of Pr3+”. The Journal of Physical Chemistry A, 117 (41), 10726–10735. https://doi.org/10.1021/jp408625s
  6. Yeung Y.Y. (2014). “Reduced matrix elements of spin-spin interactions for the atomic f-electron configurations”. Atomic Data and Nuclear Data Tables, 100 (2) 536–576. https://doi.org/10.1016/j.adt.2013.07.001
  7. Hui Li, Xiao-Yu Kuang, Yau Yuen Yeung (2014). “Semi-empirical calculations of radiative rates for parity-forbidden transitions within the 4f2 configuration of Ba-like ions La+, Ce2+, Pr3+ and Nd4+and 4f12 configuration of Dy-likeYb4+”. Journal of Physics B: Atomic, Molecular and Optical Physic, 47, 145002(8pp). https://doi.org/10.1088/0953-4075/47/14/145002
  8. Peter A. Tanner, Yau-Yuen Yeung, Lixin Ning (2014). “Some Aspects of Configuration Interaction of the 4fN Configurations of Tripositive Lanthanide Ions”. The Journal of Physical Chemistry A, 118 (38), 8745–8752. http://dx.doi.org/10.1021/jp507053v
  9. Yau Yuen Yeung and Peter A. Tanner. (2015). “Trends in Atomic Parameters for Crystals and Free Ions across the Lanthanide Series: the Case of LaCl3:Ln3+”. The Journal of Physical Chemistry A, 119(24), 6309-6316. http://dx.doi.org/10.1021/acs.jpca.5b04126
  10. Hui Li, Xiao-Yu Kuang, Yau Yuen Yeung. (2016). “Theoretical calculations of energies, and radiative rates for parity-forbidden transitions within the 4f3 configuration in La-like ions Pr2+ and Nd3+”. Journal of Luminescence, 170(2), 380–386. http://dx.doi.org/10.1016/j.jlumin.2015.07.036
  11. Meng Ju, Xiaoyu Kuang, Cheng Lu, Hui Li, Jingjing Wang, Chuanzhao Zhang, Yongsheng Zhu and Yauyuen Yeung. (2016). “Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped yttrium aluminum borate”. Journal of Materials Chemistry C, 4(10), 1988-1995. http://dx.doi.org/10.1039/C5TC04381F
  12. Wen, Jun; Yeung, Yau-yuen; Ning, Lixin; Duan, Changkui; Huang, Yucheng; Zhang, Jie; Yin, Min. (2016). “Effects of vacancies on valence stabilities of europium ions in β-Ca2SiO4: Eu phosphors”. Journal of Luminescence, 178, 121-127. http://dx.doi.org/10.1016/j.jlumin.2016.05.047
  13. Ju, M., Lu, C., Yeung, Y.Y., Kuang, X., Wang, J., & Zhu, Y. (2016). Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights. ACS Applied Materials & Interfaces, 8(44), 30422-30429. https://doi.org/10.1021/acsami.6b09079
  14. LI Bang-xing, LEUNG Chi-fai and YEUNG Yau-yuen. (2017). First-principle calculations and re-analysis of the optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal. Journal of Rare Earths, 35(3), 254-258. https://doi.org/10.1016/S1002-0721(17)60908-6
  15. F. Y. Chen, M. Ju, G. L. Gutsev, X. Y. Kuang, C. Lu, Y. Y. Yeung. (2017). Structure and luminescence properties of a Nd3+ doped Bi4Ge3O12 scintillation crystal: new insights from a comprehensive study. Journal of Materials Chemistry C, 5(12), 3079-3087. https://doi.org/10.1039/C6TC05657A
  16. M. Ju, G. L. Sun, X. Kuang, C. Lu, Y. Zhu and Y.Y. Yeung. (2017). Theoretical investigation of the electronic structure and luminescence properties for NdxY1-xAl3(BO3)4 nonlinear laser crystal. Journal of Materials Chemistry C, 5(29), 7174-7181. http://dx.doi.org/10.1039/C7TC01911D
  17. Wen Jun, Yeung Yau-yuen, Ning Lixin, Duan Changkui, Huang Yucheng, Zhang Jie, Yin Min. (2017). Thermal stabilities, electronic structures and optical properties of intrinsic defects and dopant cerium in Ca4F2Si2O7. Journal of Alloys and Compounds, 713, 28-37. https://doi.org/10.1016/j.jallcom.2017.04.077
  18. Jun Wen, Qingqing Zhou, Lixin Ning, Chang-Kui Duan, Yucheng Huang, Min Yin, Yau-Yuen Yeung. (2017). Geometric, electronic and optical properties of undoped and cerium-doped La(SiB)(ON) solid solutions: A theoretical investigation. Journal of Luminescence, 192, 1026-1032. http://dx.doi.org/10.1016/j.jlumin.2017.08.051
  19. Meng Ju and Yau-yuen Yeung (2016). “Exploration of the electric and magnetic dipole transition mechanism for Nd3+ doped Yttrium aluminum borate”. E-Poster presentation in the 4th International Conference on Photonics, 28-29 July 2016, Berlin, Germany.
  20. LI Bangxing, LEUNG Chi-fai, YEUNG Yau-yuen (2016). “First-principle calculations and re-analysis of the optical spectra and electron paramagnetic resonance parameters for Yb3+ in YAl3(BO3)4 crystal”. Presentation in The 8th International Conference on Rare Earth Development and Application & The 3rd China Rare Earth Summit, 2-8 August 2016, Lanzhou, China.
  21. Luo, Y., Liu, Z., Hau, S. C., Yeung, Y. Y., Wong, K. L., Shiu, K. K., Chen, X.Y., Zhu, H.M., Bao. G.C. & Tanner, P. A. (2018). Electronic Spectra of Cs2NaYb(NO2)6: Is There Quantum Cutting?. The Journal of Physical Chemistry A, 122(17), 4381-4388. https://doi.org/10.1021/acs.jpca.8b01915
  22. Chen, F., Ju, M., Kuang, X., & Yeung, Y. (2018). Insights into the microstructure and transition mechanism for Nd3+-doped Bi4Si3O12: A promising near-infrared laser material. Inorganic Chemistry, 57(8), 4563–4570. http://dx.doi.org/10.1021/acs.inorgchem.8b00316
  23. Xiao, Y., Ju, M., Kuang, X.-Y., & Yeung, Y.-Y. (2018). A systematic study of the microstructure and laser characteristics of Pr3+-doped lithium lutetium fluoride. Journal of Alloys and Compounds, 749, 391-398. http://dx.doi.org/10.1016/j.jallcom.2018.03.280
  24. Luo, Yuxia, Chun-Kit Hau, Yau Yuen Yeung, Ka-Leung Wong, Kwok Keung Shiu, and Peter A. Tanner. (2018). Massive Stokes shift in 12-coordinate Ce(NO2)63−: crystal structure, vibrational and electronic spectra. Scientific reports, 8(1), 16557. https://www.nature.com/articles/s41598-018-34889-4
  25. Cai, Jiajia, Weiguo Jing, Jun Cheng, Yongfan Zhang, Yonghu Chen, Min Yin, Yau-Yuen Yeung, and Chang-Kui Duan. (2019). First-principles calculations of photoluminescence and defect states of Ce3+-doped (Ca/Sr)2B5O9Cl. Physical Review B 99(12), 125107. https://doi.org/10.1103/PhysRevB.99.125107
  26. Ju, M., Zhong, M., Lu, C., & Yeung, Y.-Y. (2018). Deciphering the microstructure and energy-level splitting of Tm3+-doped yttrium aluminum garnet. Inorganic Chemistry, 58(2), 1058-1066. http://dx.doi.org/10.1021/acs.inorgchem.8b02009
  27. 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. http://dx.doi.org/10.1021/acsami.9b00973
  28. Xiao, Y., Kuang, X., Yeung, Y., & Ju, M. (2020). Investigation of the Structure and Luminescence Mechanism of Tm3+-Doped LiYF4: New Theoretical Perspectives. Inorganic Chemistry, 59(2), 1211-1217. https://doi.org/10.1021/acs.inorgchem.9b02935
  29. Ju, M., Xiao, Y., Sun, W., Lu, C., & Yeung, Y. Y. (2020). In-Depth Determination of the Microstructure and Energy Transition Mechanism for Nd3+-Doped Yttrium Oxide Laser Crystal. The Journal of Physical Chemistry C124(3), 2113-2119. https://doi.org/10.1021/acs.jpcc.9b10482
  30. Xiao, Y., Kuang, X., Yeung, Y., & Ju, M. (2020). Unraveling the local structure and luminescence evolution in Nd3+-doped LiYF₄: A new theoretical approach. Physical Chemistry Chemical Physics, 22(37), 21074-21082. https://doi.org/10.1039/D0CP03748F
  31. Qiaoling Chen, Bibo Lou, Weiguo Jing, Min Yin, Yau-Yuen Yeung, Liangbi Su, Chang-Kui Duan (2021). First principles study on low valence states photoluminescence in Bi-doped M2B5O9Cl crystals. Journal of Alloys and Compounds, 863, 158704. https://doi.org/10.1016/j.jallcom.2021.158704
  32. Ju, M., Liang, H., Zhu, Y., Yeung, Y. Y., Yuan, H., Zhong, M., & Lu, C. (2021). Insights into the Microstructures and Energy Levels of Pr3+-Doped YAlO3 Scintillating Crystals. Inorganic Chemistry, 60(7), 5107-5113. https://doi.org/10.1021/acs.inorgchem.1c00021
  33. Bibo Lou, Jun Wen, Jiajia Cai, Yau-Yuen Yeung, Min Yin, and Chang-Kui Duan (2021). First-principles study of Bi3+-related luminescence and traps in the perovskites CaMO3 (M= Zr, Sn, Ti). Physical Review B, 103(7), 075109. https://doi.org/10.1103/PhysRevB.103.075109
  34. Feng, Z., Lou, B., Yin, M., Yeung, Y. Y., Sun, H. T., & Duan, C. K. (2021). First-Principles Study of Bi3+-Related Luminescence and Electron and Hole Traps in (Y/Lu/La) PO4. Inorganic Chemistry, 60(7), 4434-4446. https://doi.org/10.1021/acs.inorgchem.0c03217
  35. Yang Xiao, Meng Ju, Hongkuan Yuan, and Yauyuen Yeung. (2021). Unveiling the Local Structure and Luminescence Mechanism of Er3+-Doped LiYF4: A Promising Near-Infrared Laser Crystal. The Journal of Physical Chemistry C 125(32), 18015-18021. https://doi.org/10.1021/acs.jpcc.1c04845
  36. Chen, Q., Jing, W., Yeung, Y.-Y., Yin, M., & Duan, C.-K. (2021). Mechanisms of bismuth-activated near-infrared photoluminescence: A first-principles study on the MXCl₃ series. Physical Chemistry Chemical Physics, 23(32), 17420-17429. https://doi.org/10.1039/D1CP01632F
  37. Cai, J., & Yeung, Y. Y. (2023). Tuning scintillation properties of Lu2SiO5 by Ce and Ca codoping. Physical Review B, 107(8), 085149. https://doi.org/10.1080/02188791.2021.2005539
  38. Ju, M., Yuan, H., Ji, W., Zhao, L., Xiao, Y., & Yeung, Y. (2023). Photoluminescence and energy transfer mechanisms of Tm3+ doped Y2O3 laser crystals: experimental and theoretical insights. Physical Chemistry Chemical Physics, 25(37), 25273-25279. https://doi.org/10.1039/D3CP03692H
  39. Wenhao Ji, Meng Ju, Hongkuan Yuan, Yang Xiao, & Yau-yuen Yeung (2024). Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr3+ Doped Y2SiO5 Crystals. Journal of Physical Chemistry A, 128, 22, 4448–4455. https://doi.org/10.1021/acs.jpca.4c01251
  40. Xiao, Y., Luo, Q., Ju, M., & Yeung, Y. (2024). Quantitatively Deciphering the Local Structure and Luminescence Spectroscopy of Pr3+-Doped Yttrium Lithium Fluoride. The Journal of Physical Chemistry A, 128, 42, 9107–9113. https://doi.org/10.1021/acs.jpca.4c03698
  41. Y.Y. Yeung and M. Ju (2024). Spectroscopic Theories and First-principles Calculations for Using Rare-Earth Ions Doped in Nanofabricated Materials to Build Quantum Computers: Showcases of RE3+ Doped Y2SiO5. 2024 IEEE 14th International Conference on Nanomaterials: Applications & Properties (NAP), Riga, Latvia, 2024, pp. 1-6. https://doi.org/10.1109/NAP62956.2024.10739723

  42. Ji, W., Xu, Y., Ju, M., Wang, P., Xiao, Y., & Yeung, Y. Y. (2025). Exploration of the microstructures and crystal field characters of Pr3+ doped KGd(WO4)2: A theoretical study. Computational Materials Science, 258, 114078. https://doi.org/10.1016/j.commatsci.2025.114078

  43. Das, N., Ghosh, R., Jana, Y., Saha, J., Khatun, S., Nandi, S., Tripathi, A., Gupta, H.C., Yeung, Y.Y., Açıkgöz, M. and Rudowicz, C. (2026). Infrared, Raman, and site-selective spectra of Nd3+ ions doped in melilites A2TGe2O7, expounded by computational modelling of crystal-field parameters, energy levels, and lattice dynamics. Physica B: Condensed Matter, 724, 418153. https://doi.org/10.1016/j.physb.2025.418153

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