First-Principle Study on Correlate Structural, Electronic and Optical Properties of Ce-Doped BaTiO<sub>3</sub>

First-Principle Study on Correlate Structural, Electronic and Optical Properties of Ce-Doped BaTiO<sub>3</sub>

The structural, electronic, and optical properties of pure and Ce-doped BaTiO<sub>3</sub> were investigated based on first-principle calculation. Here, we concentrate on understanding the effect of the substitution of Ce for Ba and Ti sites in the equilibrium lattice parameters, DOS, ele...

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Bibliographic Details
Main Authors: Haojie Yue, Kailing Fang, Tiantian Chen, Qinfang Jing, Kun Guo, Zhiyong Liu, Bing Xie, Pu Mao, Jinshan Lu, Francis Eng Hock Tay, Ivan Tan, Kui Yao
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:Crystals
Subjects:
first-principle
BaTiO<sub>3</sub> lead-free ceramic
perovskite structure
electronic property
optical property
Online Access:https://www.mdpi.com/2073-4352/13/2/255

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https://www.mdpi.com/2073-4352/13/2/255

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