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Geometric and Electronic Structure of Squaric Acid from DFT Calculation

Xuyan XUE , Chunlei WANG , Weilie ZHONG

材料科学技术(英文)

The crystal and electronic structure of antiferroelectric squaric acid is studied using density functional theory method, and the exchange correlation effects are treated by the generalized approximation. In order to understand the ferroelectricity of H2SQ in the molecular plane and the antiferroele...

关键词: Antiferroelectricity , null , null

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