Forecast of Piezoelectric Properties of Crystalline Materials from First Principle Calculation

稀土学报(英文版), 2006, 24(z1): 217-221.

^1, , ^2, , ^3, , ^4, , ^5,

1.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

2.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

3.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

4.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

5.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

基金项目: Shanghai Supercomputing Center through Supplying Computational Time 国家自然科学基金(50242007)

Forecast of Piezoelectric Properties of Crystalline Materials from First Principle Calculation

Keywords： first principle calculation

Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure were treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principle calculation opens a door to the search and design of new piezoelectric material. Further application of first principle calculation to forecast the whole piezoelectric properties was also discussed.

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Forecast of Piezoelectric Properties of Crystalline Materials from First Principle Calculation

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