First-principles study of the multimode antiferroelectric transition in PbZrO3

Article

关键词: ELECTRONIC-STRUCTURE;    PSEUDOPOTENTIALS;    PEROVSKITE;    DENSITY;   

DOI  :  10.1103/PhysRevB.90.220103

来源: SCIE

【 摘 要 】

We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic antiferroelectric material. Our work reveals the crucial role that antiferrodistortive modes-involving concerted rotations of the oxygen octahedra in the structure-play in the transformation, as they select the observed antiferroelectric phase, among competing structural variants, via a cooperative trilinear coupling.

【 授权许可】

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