First-principles Calculations on Luminescent Properties of Rare-earth（Ce<sup>3+</sup>/Eu<sup>2+</sup>） Ions and Point Defects

WEN Jun; HUANG Xiao-xiao; NING Li-xin; DUAN Chang-kui

doi:10.37188/CJL.20220247

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First-principles Calculations on Luminescent Properties of Rare-earth（Ce³⁺/Eu²⁺） Ions and Point Defects

Views on Basic Knowledge of Luminescence | 更新时间：2023-10-27

- First-principles Calculations on Luminescent Properties of Rare-earth（Ce³⁺/Eu²⁺） Ions and Point Defects
  增强出版
- Chinese Journal of Luminescence Vol. 43, Issue 10, Pages: 1495-1508(2022)
- 作者机构：
  
  1.安庆师范大学电子工程与智能制造学院，安徽安庆　246133
  2.安徽师范大学光电材料科学与技术安徽省重点实验室，安徽芜湖　241000
  3.中国科学技术大学物理系，安徽合肥　230026
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China(11974022);University Natural Science Research Project of Anhui Province(KJ2021A0636);Project of Support Program for Excellent Young Talents in Colleges and Universities of Anhui Province(gxyqZD2019046);Academic Foundation for Professors of Anqing Normal University
- DOI：10.37188/CJL.20220247
  CLC： O469
- Published：05 October 2022，
  
  Received：20 June 2022，
  
  Revised：06 July 2022，
- 稿件说明：
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WEN JUN, HUANG XIAO-XIAO, NING LI-XIN, et al. First-principles Calculations on Luminescent Properties of Rare-earth（Ce³⁺/Eu²⁺） Ions and Point Defects. [J]. Chinese journal of luminescence, 2022, 43(10): 1495-1508.
DOI：

WEN JUN, HUANG XIAO-XIAO, NING LI-XIN, et al. First-principles Calculations on Luminescent Properties of Rare-earth（Ce³⁺/Eu²⁺） Ions and Point Defects. [J]. Chinese journal of luminescence, 2022, 43(10): 1495-1508. DOI： 10.37188/CJL.20220247.

摘要

近年来，国内外研究者们开展了一系列关于无机荧光粉中稀土离子和点缺陷发光性质的第一性原理研究。本文简要介绍作者与合作者们在该研究领域开展的工作与取得的结果。首先，简要介绍稀土发光材料第一性原理研究常用方法，主要包括：基于密度泛函理论和超单胞模型的点缺陷计算以及基于波函数多组态相互作用的激发态计算。然后，从点缺陷的热力学稳定性与发光机理研究以及稀土离子4f→5d跃迁模拟与激发光谱指认两个方面，详细阐述了第一性原理计算在Ce

和Eu

离子掺杂荧光粉中的具体应用。最后，对稀土发光材料的第一性原理计算研究领域的机遇和挑战进行了简要总结。

Abstract

Recent years have witnessed the development of first-principles approaches to study luminescent properties of rare-earth ions and point defects in inorganic phosphors. In this article， we briefly describe the progresses made by the authors and co-workers in this field. Firstly， the first-principles-based approaches to rare-earth luminescent materials are introduced. These include density functional theory calculations of point defects based on the supercell model and wavefunction-based multi-configuration

ab initio

calculations of excited states. Then， the applications of the methods to some Ce

- and Eu

-doped phosphors are elaborated from two aspects，

i.e

.， thermodynamic stabilities and luminescence mechanisms of point defects， and assignment of 4f→5d excitation spectra of the doped rare-earth ions. Finally， chances and challenges in the field of first-principles calculations on rare-earth luminescent materials are briefly discussed.

关键词

稀土离子点缺陷发光机理密度泛函理论多组态相互作用

Keywords

rare-earth ionspoint defectsluminescence mechanismsdensity functional theorymulti-configuration interaction

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First-principles Calculations on Luminescent Properties of Rare-earth（Ce3+/Eu2+） Ions and Point Defects

DOI：10.37188/CJL.20220247

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First-principles Calculations on Luminescent Properties of Rare-earth（Ce³⁺/Eu²⁺） Ions and Point Defects