Geometric and Electronic Structure of Squaric Acid from DFT Calculation  

作　　者：Xuyan XUE, Chunlei WANG and Weilie ZHONGSchool of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China 

出　　处：《Journal of Materials Science & Technology》2004年第2期206-208,共3页材料科学技术（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China under grant No.1998061408.

摘　　要：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 antiferroelectricity in whole crystal, the density of states, charge density distribution and band structure are calculated. The result showed that O2p and C2p play important roles in the interactions between layers. The hybridizations of 02s-Hls and 02p-Hls are responsible for the tendency to ferroelectricity within each layer.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 antiferroelectricity in whole crystal, the density of states, charge density distribution and band structure are calculated. The result showed that O2p and C2p play important roles in the interactions between layers. The hybridizations of 02s-Hls and 02p-Hls are responsible for the tendency to ferroelectricity within each layer.

关 键 词：ANTIFERROELECTRICITY Electronic structure Squaric acid 

分 类 号：TB302[一般工业技术—材料科学与工程]