【摘 要】
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Frustration refers to the presence of competing forces that cannot be simultaneously satisfied.However, geometrical frustration in ferroelectrics is highly unus
【出 处】
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第十八届全国凝聚态理论与统计物理学术会议
论文部分内容阅读
Frustration refers to the presence of competing forces that cannot be simultaneously satisfied.However, geometrical frustration in ferroelectrics is highly unusual.Here we show from first-principles calculations that the M-type hexaferrite BaFe12O19 exhibits frustrated antiferroelectricity, and hence resolve the experimental controversy on the local structure of the trigonal bipyramidal (TBP) site.Due to the electrostatic interaction, the high-spin Fe3+ ions at the TBP sites are displaced from the mirror-plane sites to generate local dipole moments along the c axis.
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