Forecast of Piezoelectric Properties of Crystalline Materials from First Principle Calculation
来源期刊:JOURNAL OF RARE EARTHS2006年增刊第1期
论文作者:Shi Erwei Zhang Tao Chen Jianjun Xin Jun Zheng Yanqing
Key words:first principle calculation; DFPT; piezoelectricity; crystalline materials;
Abstract: 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.
Shi Erwei1,Zhang Tao1,Chen Jianjun1,Xin Jun1,Zheng Yanqing1
(1.Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China)
Abstract: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.
Key words:first principle calculation; DFPT; piezoelectricity; crystalline materials;
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