First-principles Study of Microscopic Origin of Piezoelectric Effect in $\alpha$-Quartz

概要

論文の詳細を見る
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 $e_{\text{11,int}}$ and $e_{\text{14,int}}$ is decomposed into each ion and SiO4 tetrehedron in the primitive cell, respectively. In ionic decomposition, the ions most responsible for piezoelectric effects are Si14+, O22-, and O32-. In tetrahedral decomposition, the tetrahedra centered by Si24+ and Si34+ exhibit a higher piezoelectric coefficient than the tetrahedron centered by Si14+. 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.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2006-11-15