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首页> 外文期刊>Physical review >Ca_3Mn_2O_7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study
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Ca_3Mn_2O_7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study

机译：原子尺度性质揭示的Ca_3Mn_2O_7结构路径：结合实验和从头算研究

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摘要

The structural phase transition path from the low-temperature polar structure up to the highest symmetric phase in the hybrid improper ferroelectric Ca_3Mn_2O_7 compound is here investigated at atomic scale. Measurements using the perturbed angular correlation local probe technique are combined with ab initio electronic structure calculations to observe the evolution of the electric field gradient parameters at the Ca site within the 10-1200 K temperature range. The results show that polar-phase clusters persist at temperatures as high as 500 K. In addition, evidence is given for a structural phase transition occurring above 1150 K. The high-temperature symmetry is here confirmed to be I4/mmm.
机译：在原子尺度上研究了混合不当铁电Ca_3Mn_2O_7化合物中从低温极性结构到最高对称相的结构相变路径。使用扰动的角度相关局部探针技术进行的测量与从头算的电子结构计算相结合，以观察10-1200 K温度范围内Ca部位的电场梯度参数的变化。结果表明，极性相簇在温度高达500 K时仍然存在。此外，有证据表明在1150 K以上会发生结构相变。高温对称性在此被确认为I4 / mmm。

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  • 来源
    《Physical review》 |2020年第6期|064103.1-064103.10|共10页
  • 作者

    P. Rocha-Rodrigues; S. S. M. Santos; I. P. Miranda; G. N. P. Oliveira; J. G. Correia; L. V. C. Assali; H. M. Petrilli; J. P. Araújo; A. M. L. Lopes;

  • 作者单位

    IFIMUP Institute of Physics for Advanced Materials Nanotechnologv and Photonics Departamento de Física e Astronomia da Faculdade de Ciências da Universidade do Porto Rua do Campo Alegre 687 4169-007 Porto Portugal;

    Instituto de Física Universidade de São Paulo 66318 05315-970 São Paulo-SP Brazil;

    C2TN Centro de Ciências e Tecnologias Nucleares Departamento de Engenharia e Ciências Nucleares Instituto Superior Técnico Universidade de Lisboa Estrada Nacional 10 2695-066 Bobadela LRS Portugal;

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