Epitaxially strained SnTiO3 at finite temperatures
Epitaxially strained SnTiO3 at finite temperatures
复制标题
有限温度下外延应变的 SnTiO3
DOI：
10.1088/1674-1056/27/12/127702
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发表时间：
2018
影响因子：
1.7
通讯作者：
Xiaoyong Wei
中科院分区：
文献类型：
--
作者：
Dawei Wang;Laijun Liu;Jia Liu;Nan Zhang;Xiaoyong Wei
通过结合有效的哈密顿方法和直接从头计算，我们获得了 SnTiO3 相对于外延应变和温度的相图。这展示了相图的复杂特征，并提供了对该系统的深入了解，该系统可能是简单的钙钛矿。如相图中所示，可以利用两个三相点来实现高性能压电效应。尽管包含与氧八面体倾斜相关的自由度，但铁电位移在整个失配应变范围内主导结构相。最后，我们证明 SnTiO3 可以随着外延应变从硬铁电体转变为软铁电体。
By combining the effective Hamiltonian approach and direct ab initio computation, we obtain the phase diagram of SnTiO3 with respect to epitaxial strain and temperature. This demonstrates the complex features of the phase diagram and provides an insight into this system, which is a presumably simple perovskite. Two triple points, as shown in the phase diagram, may be exploited to achieve high-performance piezoelectric effects. Despite the inclusion of the degree of freedom related to oxygen octahedron tilting, the ferroelectric displacements dominate the structural phases over the whole misfit strain range. Finally, we show that SnTiO3 can change from hard to soft ferroelectrics with the epitaxial strain.