期刊
ADVANCED MATERIALS
卷 22, 期 23, 页码 2579-2582出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.200903432
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资金
- Japan Society for the Promotion of Science
- Ministry of Education, Culture, Sports, Science and Technology (Japan)
- Ministry of Education, Culture, Sports, Science and Technology (Japan) [20760450]
- Grants-in-Aid for Scientific Research [20760450, 21360325] Funding Source: KAKEN
A novel polar oxide of ZnSnO3 with LiNbO3-type structure has been investigated using first-principles density functional theory. The calculated pressure dependence of the phase stability in the ternary Zn2+-Sn4+-O2- system confirms the experimental results and detailed mechanism of the pressure-induced phase transition (see Fig.). High spontaneous polarization of 56.9 degrees C cm(-2) is calculated by the Berry-phase approach, and it is attributed to the large displacement of Zn2+ and its strong ionicity. Further improvement of the spontaneous polarization is suggested by enhancing the covalency of Sn4+ sites.
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