Density Functional Theory Study of Electronic Structure and Optical Properties of Ln<sup>3+</sup>-Doped γ-Bi<sub>2</sub>MoO<sub>6</sub> (Ln=Gd, Ho, Yb)

Density Functional Theory Study of Electronic Structure and Optical Properties of Ln<sup>3+</sup>-Doped γ-Bi<sub>2</sub>MoO<sub>6</sub> (Ln=Gd, Ho, Yb)

Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi<sub>2</sub>MoO<sub>6</sub> were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model w...

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Bibliographic Details
Main Authors: Bohang Zhang, Gaihui Liu, Huihui Shi, Qiao Wu, Suqin Xue, Tingting Shao, Fuchun Zhang, Xinghui Liu
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Crystals
Subjects:
γ-Bi<sub>2</sub>MoO<sub>6</sub>
doped lanthanide ions
density functional theory
electronic structure
optical properties
Online Access:https://www.mdpi.com/2073-4352/13/8/1158

Internet

https://www.mdpi.com/2073-4352/13/8/1158

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