First-principles study of microscopic origin of piezoelectric effect in alpha-quartz
文献类型:期刊论文
作者 | Zhang, Tao; Zheng, Yanqing; Chen, Jianjun; Song, Lixin; Shi, Erwei |
刊名 | Japanese journal of applied physics part 1-regular papers brief communications & review papers
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出版日期 | 2006-11-01 |
卷号 | 45期号:11页码:8755-8759 |
关键词 | Alpha-quartz Piezoelectric Ab initio |
ISSN号 | 0021-4922 |
DOI | 10.1143/jjap.45.8755 |
通讯作者 | Zheng, yanqing(yqzheng@sh163.net) |
英文摘要 | Using a first-principles approach based on the density-functional theory, the piezoelectric properties of alpha-quartz are calculated. the computation is based on local-density approximation (lda) and the density-functional perturbation theory (dfpt), directly yielding appropriate piezoelectric stress coefficients. the calculated results are in agreement with the experimental results. the internal piezoelectric coefficients e(11,int) and e(14,int) is decomposed intoeach ion and sio4 tetrehedron in the primitive cell, respectively. in ionic decomposition, the ions most responsible for piezoelectric effects are si-1(4+), o-2(2-), and o-3(2-). in tetrahedral decomposition, the tetrahedra centered by si-2(4+) and si-3(4+) exhibit a higher piezoelectric coefficient than the tetrahedron centered by si-1(4+). the reason for these phenomena has been interpreted to be the difference between the geometric orientations of these two kinds of tetrahedra in alpha-quartz with respect to strain tensors. |
WOS关键词 | FUNCTIONAL PERTURBATION-THEORY ; ELECTRON-GAS ; ELASTIC-CONSTANTS ; GROUND-STATE ; AB-INITIO ; SEMICONDUCTORS ; ENERGY ; PSEUDOPOTENTIALS ; FORMALISM ; SILICON |
WOS研究方向 | Physics |
WOS类目 | Physics, Applied |
语种 | 英语 |
WOS记录号 | WOS:000242323200047 |
出版者 | JAPAN SOC APPLIED PHYSICS |
URI标识 | http://www.irgrid.ac.cn/handle/1471x/2378568 |
专题 | 中国科学院大学 |
通讯作者 | Zheng, Yanqing |
作者单位 | 1.Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
推荐引用方式 GB/T 7714 | Zhang, Tao,Zheng, Yanqing,Chen, Jianjun,et al. First-principles study of microscopic origin of piezoelectric effect in alpha-quartz[J]. Japanese journal of applied physics part 1-regular papers brief communications & review papers,2006,45(11):8755-8759. |
APA | Zhang, Tao,Zheng, Yanqing,Chen, Jianjun,Song, Lixin,&Shi, Erwei.(2006).First-principles study of microscopic origin of piezoelectric effect in alpha-quartz.Japanese journal of applied physics part 1-regular papers brief communications & review papers,45(11),8755-8759. |
MLA | Zhang, Tao,et al."First-principles study of microscopic origin of piezoelectric effect in alpha-quartz".Japanese journal of applied physics part 1-regular papers brief communications & review papers 45.11(2006):8755-8759. |
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来源:中国科学院大学
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