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 |
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页(从-至) | 9967-9976 |
页数 | 10 |
期刊 | Ceramics International |
卷 | 45 |
期 | 8 |
DOI | |
出版状态 | 已出版 - 1 6月 2019 |