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arXiv 2112.02495cond-mat.mtrl-scicond-mat.str-elphysics.app-ph
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基于同步辐射X射线衍射的单晶YCrO₃结构对称性研究

Insights into the structural symmetry of single-crystal YCrO$_3$ from synchrotron X-ray diffraction

Qian Zhao, Si Wu, Yinghao Zhu, Junchao Xia, Hai-Feng Li

AI总结:

本研究利用高分辨率同步辐射X射线衍射,在三个特征温度下精修了单晶YCrO₃的非中心对称单斜结构,揭示了局域畸变与磁有序、介电异常的关联,为理解其磁性和准铁电性质提供了完整晶体学数据。

摘要:

本研究通过高分辨率同步辐射X射线衍射实验,报道了单晶YCrO₃化合物的晶体学信息,包括晶格参数、原子位置、键长与键角、局域晶体畸变的幅度与模式。实验数据分别在120 K(低于奈尔温度T_N ~ 141.5 K)、300 K(处于T_N与居里温度T_C之间)和500 K(高于T_C ~ 473 K)三个温度下采集。利用同步辐射X射线的高强度与高亮度优势,我们得以采用此前被提出但尚未确定详细结构参数的非中心对称单斜结构模型(P12₁1,第4号空间群)对采集到的衍射花样进行精修。同时,我们使用中心对称正交晶系空间群(Pmnb,第62号空间群)计算了衍射花样以作为对照研究。晶格常数a、b、c以及单胞体积几乎随温度升高呈线性增长。我们观察到,采用P12₁1空间群时,键长、键角以及局域畸变强度的分布更加分散。这表明:(1)120 K下Cr2O₆的局域畸变模式与主要通过O3和O4离子介导的Cr1-Cr2自旋相互作用所形成的倾斜反铁磁序相关;(2)300 K下应变平衡的Cr1-O3(O4)与Cr2-O5(O5)键,以及Cr1O₆和Cr2O₆八面体的局域畸变模式,可能是此前报道的介电异常的微观起源。本研究证明局域晶体畸变是铁电序形成的关键因素,并提供了一整套晶体学数据,以全面理解YCrO₃化合物有趣的磁性与准铁电性质。

英文摘要:

We report on the crystallographic information such as lattice parameters, atomic positions, bond lengths and angles, and local crystalline distortion size and mode of single-crystal YCrO$_3$ compound by a high-resolution synchrotron X-ray diffraction study. The data was collected at 120 K (below $T_\textrm{N} \sim$ 141.5 K), 300 K (within [$T_\textrm{N}$, $T_\textrm{C}$]), and 500 K (above $T_\textrm{C} \sim$ 473 K). Taking advantages of high intensity and brilliance of synchrotron X-rays, we are able to refine collected patterns with the noncentrosymmetric monoclinic structural model ($P12_11$, No. 4) that was proposed previously but detailed structural parameters have not determined yet. Meanwhile, we calculated patterns with the centrosymmetric orthorhombic space group (\emph{Pmnb}, No. 62) for a controlled study. Lattice constants \emph{a}, \emph{b}, and \emph{c} as well as unit-cell volume almost increase linearly upon warming. We observed more dispersive distributions of bond length and angle and local distortion strength with the $P12_11$ space group. This indicates that (i) The local distortion mode of Cr2O$_6$ at 120 K correlates the formation of the canted antiferromagnetic order by Cr1-Cr2 spin interactions mainly through intermediate of O3 and O4 ions. (ii) The strain-balanced Cr1-O3(O4) and Cr2-O5(O5) bonds as well as the local distortion modes of Cr1O$_6$ and Cr2O$_6$ octohedra at 300 K may be a microscopic origin of the previously-reported dielectric anomaly. Our study demonstrates that local crystalline distortion is a key factor for the formation of ferroelectric order and provides a complete set of crystallography for a full understanding of the interesting magnetic and quasi-ferroelectric properties of YCrO$_3$ compound.

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