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Structural distortions in rare-earth transition-metal oxide perovskites under high pressure

机译：高压下稀土化过渡金属氧化物钙锌矿的结构扭曲

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摘要

Owing to their structural complexity and wide range of possible chemical combinations, perovskite oxides exhibit many technically important physical properties. Pressure is a thermodynamic parameter which is useful for tuning physical properties; however, the response of the complex crystal structure to high pressure has not been thoroughly studied and rationalized. This study focuses on in situ high-pressure x-ray diffraction of the orthorhombic perovskite oxides A~(3+)B~(3+)O_3, commonly found for the rare-earth transition-metal oxides of the RMO_3 formula. Each of the four families of RMO_3 (M = Ti. Cr, Mn, Fe) perovskites in this study all crystallize in the same orthorhombic perovskite structure with the Pbnm space group. The lanthanide contraction in these materials leads to varying degrees of orthorhombic distortions that are primarily associated with octahedral site rotations. The pressure-induced change of the lattice parameters demonstrates an evolution from a suppression to an enlargement of the orthorhombic distortion for substitution of the rare-earth element from R = La to Lu in RMO_3 perovskites. This unusual crossover of the lattice parameters' dependence on pressure contradict the results from first-principles calculation but can be rationalized by the intrinsic distortion of the perovskite structure.
机译：由于其结构复杂性和各种可能的化学组合，钙钛矿氧化物在技术上具有许多技术上重要的物理性质。压力是热力学参数，可用于调谐物理​​性质;然而，复杂晶体结构对高压的响应尚未彻底研究和合理化。该研究专注于原位高压氧化物氧化物的高压X射线衍射A〜（3+）B〜（3+）O_3，常见于RMO_3公式的稀土化转变金属氧化物。在本研究中，RMO_3（M = Ti，Mn，Fe）钙钛矿的四个族（M = Ti。Cr，Mn，Fe）钙酸盐在与PBNM空间组相同的正交钙钛矿结构中结晶。这些材料中的镧系元素导致不同程度的正交变形，主要与八面体部位旋转相关。晶格参数的压力诱导的变化表明，从抑制抑制r = 3的r = la的稀土元素取代稀土元素的正交变形的演变。晶格参数对压力的依赖性的这种不寻常的交叉与第一原理计算的结果相矛盾，但是可以通过钙钛矿结构的内在变形来合理化。

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  • 来源
    《Physical review》 |2020年第22期|224104.1-224104.9|共9页
  • 作者

    J.-S. Zhou;

  • 作者单位

    Materials Science and Engineering Program Mechanical Engineering University of Texas at Austin Austin Texas 78712 USA;

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