Electronic structure and optical properties of La-doped KSr 2 Nb 5 O 15: A first-principles investigation

Qian Chen, Feng Gao, Jie Xu, Shuyao Cao, Yiting Guo, Guanghua Cheng

科研成果: 期刊稿件文章同行评审

13 引用 (Scopus)

摘要

The electronic structure and the anisotropic optical properties of lanthanum doped in KSr 2 Nb 5 O 15 (KSN-La) were investigated by the first principles calculation dependent on the density functional theory, which was then supported by experiments. With La 3+ doping in the KSN lattice, the band gap of KSN-La becomes smaller and the lattice structure transforms from tetragonal to orthorhombic due to the imbalance of charge of the KSN structure affected by the La 3+ doping. The analysis of the anisotropic optical properties showed that the value of optical dielectric constant along [001] direction was larger compared to [010] and [100]. The calculated dielectric properties were in good accordance to the experimental results. KSN-La presented a larger dielectric constant, provided that La 3+ was able to compensate the vacancies of the A sites of KSN, which were generated during the sintering process, leading to an effective enhancement of the dielectric constant.

源语言英语
页(从-至)9967-9976
页数10
期刊Ceramics International
45
8
DOI
出版状态已出版 - 1 6月 2019

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