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首页> 外文期刊>Physica, B. Condensed Matter >First-principle study of strain-driven phase transition in incipient ferroelectric SrTiO_3
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First-principle study of strain-driven phase transition in incipient ferroelectric SrTiO_3

机译：初生铁电SrTiO_3的应变驱动相变的第一性原理研究

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First-principle calculations were carried out to investigate the epitaxial strain dependence of the structural stability and related properties of SrTiO_3. The P4mm-to-P4/mmm-to-Amm2 phase transitions in SrTiO_3 with the epitaxial strain changing from compressive to expansive have been identified by analysis of the soft-mode eigendisplacement. The zero-temperature critical strains for the P4mm-to-P4/mmm and P4/mmm-to-Amm2 phase transitions are -0.72% and 0.83%, respectively, which is consistent with the previous predictions based on the phenomenological thermodynamic model and the parameterized total-energy model. The influences of the epitaxial strain on the dielectric tensor and spontaneous polarization along the phase transition path are discussed in terms of charge transfer. Further investigations on the vibration modes show unusual softening behaviors of the A_1 and B_2 modes in the Amm2 phase, which may be associated with the soft phonon modes away from Γ point and possibly result in other phase transitions unreported by any previous studies.
机译：进行了第一性原理计算，以研究外延应变对SrTiO_3的结构稳定性和相关性能的依赖性。通过对软模本征位移的分析，确定了SrTiO_3中P4mm至P4 / mmm至Amm2的相变，其中外延应变从压缩变为膨胀。 P4mm-to-P4 / mmm和P4 / mmm-Amm2相变的零温度临界应变分别为-0.72％和0.83％，这与以前基于现象热力学模型和基于热力学模型的预测一致。参数化总能量模型。从电荷转移的角度讨论了外延应变对介电张量和沿相变路径的自发极化的影响。对振动模式的进一步研究表明，Amm2相中A_1和B_2模式的异常软化行为，可能与远离Γ点的软声子模式有关，并可能导致任何先前研究未报告的其他相变。

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