Abstract The stability of high-symmetry P4mm polar phase in eleven ferroelectric perovskite superlattices with the polar discontinuity is studied from first principles. In most superlattices, this phase exhibits either the ferroelectric or the antiferrodistortive instability, or both of them. The structure of the ground state and, for a number of systems, also of metastable phases in these superlattices is found. The spontaneous polarization and piezoelectric properties of superlattices are calculated. The appearance of high piezoelectric coefficients (up to 150–270 pC/N) in some superlattices is associated with the strain-induced local rearrangement of certain atomic groups in the primitive cell.

中文翻译：

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II-IV/I-V和II-IV/III-III铁电钙钛矿超晶格的压电特性

摘要 从第一性原理出发，研究了具有极性不连续性的11个铁电钙钛矿超晶格中高对称P4mm极性相的稳定性。在大多数超晶格中，该相表现出铁电或反铁畸变不稳定性，或两者兼而有之。发现了这些超晶格中基态的结构，对于许多系统，还发现了亚稳态相的结构。计算了超晶格的自发极化和压电特性。在一些超晶格中出现高压电系数（高达 150-270 pC/N）与原始细胞中某些原子团的应变诱导局部重排有关。