Effect of A Site and Oxygen Vacancies on the Structural and Electronic Properties of Lead-Free KTa0.5Nb0.5O3 Crystal
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- 作者：Wenlong Yang ; Li Wang ; Jiaqi Lin ; Xiaokang Li…
- 刊名：Journal of Electronic Materials
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：45
- 期：7
- 页码：3726-3733
- 全文大小：1,100 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Optical and Electronic Materials
Characterization and Evaluation Materials
Electronics, Microelectronics and Instrumentation
Solid State Physics and Spectroscopy - 出版者：Springer Boston
- ISSN：1543-186X
- 卷排序：45
文摘
The structural and electronic properties of lead-free potassium tantalite niobate KTa0.5Nb0.5O3 (KTN) with A site vacancies \( V_{\rm{K}}^{0} \), \( V_{\rm{K}}^{1 - } \) and oxygen vacancies \( V_{\rm{O}}^{0} \), \( V_{\rm{O}}^{2 + } \), were investigated by first-principles calculations, which indicated that A site vacancies \( V_{\rm{K}}^{0} \) are likely to form in the KTN compared with \( V_{\rm{K}}^{1 - } \) , and oxygen vacancies \( V_{\rm{O}}^{2 + } \) are likely to form compared with \( V_{\rm{O}}^{0} \) in the KTN according to the investigation of formation energy. The results show that K and O vacancies have significant influence on the atomic interactions of the atoms and the electronic performance of the materials. And Ta atoms are more easily influenced by the K and O vacancies than the Nb atoms from the atomic displacements in KTN with K and O vacancies. The investigation of density of state indicates that the compensation of electrons in KTN with vacancies make the hybridization become stronger among Ta d, Nb d and O p orbitals. Besides, Mulliken population of all the Ta and Nb atoms in KTN with charged vacancies are influenced by complement electrons. The strength of the Nb-O bond is stronger than Ta-O based on the changes of bond lengths and Mulliken population.KeywordsKTa0.5Nb0.5O3first principlevacancieselectronic properties