First-Principles Study of Lead-Free Piezoelectric SnTiO3
First-Principles Study of Lead-Free Piezoelectric SnTiO3
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DOI：
10.1143/jjap.47.7735
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发表时间：
2008-09
影响因子：
1.5
通讯作者：
Yoshitaka Uratani;T. Shishidou;T. Oguchi
中科院分区：
文献类型：
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作者：
Yoshitaka Uratani;T. Shishidou;T. Oguchi
我们对无铅钙钛矿型SnTiO_3进行了第一性原理电子结构计算。进行了结构优化，得到了稳定的四方P4 mm结构。冻结声子计算表明，中心对称四方P4/mmm结构的晶格不稳定性和P4 mm结构的局域稳定性。用Berry相法计算了PbTiO_3的电极化和压电系数，发现其与PbTiO_3相当。
We perform first-principles electronic structure calculations for the lead-free perovskite SnTiO3. Structural optimization is carried out to get the stable tetragonal P4mm structure. Frozen-phonon calculation shows the lattice instability at the centrosymmetric tetragonal P4/mmm structure and the local stability of the P4mm structure. By using the Berry-phase method, the electric polarization and the piezoelectric coefficients are evaluated and found to be comparable with those of PbTiO3.