By combining the effective Hamiltonian approach and direct ab initio computation, we obtain the phase diagram of SnTiO3with respect to epitaxial strain and temperature. This demonstrates the complex features of the ph...By combining the effective Hamiltonian approach and direct ab initio computation, we obtain the phase diagram of SnTiO3with 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 SnTiO3can change from hard to soft ferroelectrics with the epitaxial strain.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574246,51390472,U1537210,and 11564010)the National Basic Research Program of China(Grant No.2015CB654903)+1 种基金the Natural Science Foundation of Guangxi Zhuang Autonomous Region(Grant Nos.GA139008 and AA138162)the “111” Project of China(Grant No.B14040)
文摘By combining the effective Hamiltonian approach and direct ab initio computation, we obtain the phase diagram of SnTiO3with 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 SnTiO3can change from hard to soft ferroelectrics with the epitaxial strain.
