Analysis of the structure and Mulliken charges in Tm3+-doped bismuth silicate crystals

Analysis of the structure and Mulliken charges in Tm3+-doped bismuth silicate crystals

In this paper, based on the first principles of density functional theory, the Materials Studio software was used to calculate and analyze the crystal structure and Mulliken charge distribution of bismuth silicate (Bi₄Si₃O₁₂, BSO) crystal doped with Tm3+ ions. The virtual crystal approximation appro...

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Bibliographic Details
Main Authors: Xuefeng Xiao, Yan Zhang, Yunlong Zhang, Yan Huang, Jiayi Chen, Han 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: Elsevier 2025-06-01
Series:Chemical Physics Impact
Subjects:
Bismuth silicate crystal
Tm3+ doping
Mulliken charge analysis
Crystalline structure
First principles
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022425000684
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