铁轴材料K₂Zr(PO₄)₂中的隐藏手性特征
Hidden chiral signatures in ferroaxial K2Zr(PO4)2
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中文总结 AI 辅助
本研究通过第一性原理计算与多极分析，揭示典型铁轴材料K₂Zr(PO₄)₂存在实空间和动量空间的隐藏手性，可通过电场调控其手性态及贝里曲率偶极张量响应。
中文摘要 AI 辅助
我们采用第一性原理计算和多极分析，以典型铁轴材料K₂Zr(PO₄)₂为研究对象，揭示铁轴性与手性之间的关联。以原子位点电环单极作为实空间电子手性的度量，研究发现K₂Zr(PO₄)₂的近轴相是非手性的，而铁轴相为反铁手性；施加电场可诱导出具有净电子手性的铁手性态，该态的手性方向与对应的铁轴畴相反，且可通过电场的方向和强度调控。与实空间诱导手性相关，动量空间中会出现明显响应，即贝里曲率偶极张量产生非零分量，且在相反铁手性畴间该分量符号会翻转。本研究结果揭示了铁轴材料在实空间和动量空间中均存在隐藏手性。
英文摘要
We use first-principles calculations and multipole analyses to demonstrate the relationship between ferroaxiality and chirality in the prototypical ferroaxial material K2Zr(PO4)2. Using the atomic-site electric toroidal monopole as a measure of electronic chirality in real space, we show that, while the paraxial phase of K2Zr(PO4)2 is non-chiral, the ferroaxial phase is antiferro-chiral. By applying an electric field, we induce a ferri-chiral state with net electronic chirality which is opposite for opposite underlying ferroaxial domains and can be tuned by the direction and strength of the electric field. Associated with the real-space induced chirality, we find a distinct response in momentum space, with induced non-zero components in the Berry curvature dipole tensor that switch sign between opposite ferri-chiral domains. Our findings therefore reveal hidden chirality in ferroaxial materials in both real and momentum space.
