First-Principles Calculations of the Optical Properties of Bi<sub>4</sub>Si<sub>3</sub>O<sub>12</sub>: RE (RE = Ho<sup>3+</sup>, Tb<sup>3+</sup>, Eu<sup>3+</sup>, Gd<sup>3+</sup>, Sm<sup>3+</sup>, Tm<sup>3+</sup>) Crystals

First-Principles Calculations of the Optical Properties of Bi<sub>4</sub>Si<sub>3</sub>O<sub>12</sub>: RE (RE = Ho<sup>3+</sup>, Tb<sup>3+</sup>, Eu<sup>3+</sup>, Gd<sup>3+</sup>, Sm<sup>3+</sup>, Tm<sup>3+</sup>) Crystals

This study employs the first-principles calculation method based on density functional theory to investigate and analyze the effects of doping various rare earthions on the optical properties of bismuth silicate (Bi<sub>4</sub>Si<sub>3</sub>O<sub>12</sub>, BSO) cr...

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Main Authors: Yan Huang, Xuefeng Xiao, Yunlong Zhang, Xu Han, Jiahao Li, Yan Zhang, Jiashun Si, Shuaijie Liang, Qingyan Xu, Huan Zhang, Lingling Ma, Cui Yang, Xuefeng Zhang, Jiayue Xu, Tian Tian, Hui Shen
Format: Article
Language:English
Published: MDPI AG 2025-02-01
Series:Crystals
Subjects:
Bi4Si<sub>3</sub>O<sub>12</sub>
rare earth ions
first principles
optical properties
virtual crystal approximation
Online Access:https://www.mdpi.com/2073-4352/15/3/232
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