中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
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
DOI10.1143/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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