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Octahedral tilting dominated phase transition in compressed double perovskite Ba_2SmBiO_6

机译：八面体倾斜占据压缩双钙钛矿Ba_2smbio_6中的占主过渡

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摘要

The comprehension of structural behaviors in double perovskites is crucial for their functional optimization, especially when applying external regulations. Here, to inquire about potential structures with better magnetic performance, high-pressure phase transformation in double perovskite Ba_2SmBiO_6 was first investigated up to 50 GPa via in situ high-pressure x-ray diffraction and Raman spectroscopy. A pressure-induced phase transition from cubic Fm-3m to orthorhombic Pnma is discovered at 4.8 GPa, accompanied by the splitting of the diffraction peaks. Above 19.8 GPa, the new phase becomes distorted as shown by the peak recombination and broadening. The variation of Raman spectra also confirms the formation and distortion of the high-pressure phase during compression, through the evolution of Bi-O stretching, Bi-O bending, octahedral rotation, and Ba-sites translation modes. The analysis of tilt angles and distortion factor evinced that the octahedral BiO_6 tilting is the key factor for the phase transition occurrence. Based on the Mulliken populations analyses, the Bi-O bonds undergo a covalent-ionic-antibonding transition across the phase transition under compression. Our exploration of the phase transition mechanism guides the modulation of the magnetic and electronic properties under extreme conditions.
机译：双重钙钛矿中结构行为的理解对于其功能优化至关重要，特别是在申请外部规定时。这里，为了询问具有更好的磁性性能的潜在结构，首先通过原位高压X射线衍射和拉曼光谱研究高达50GPa的高压相变。在4.8GPa中发现从立方FM-3M到正晶PNMS的压力诱导的相转变，伴随着衍射峰的分裂。在19.8GPa以上，新阶段变得扭曲，如峰值重组和扩大所示。拉曼光谱的变化还通过Bi-O拉伸，Bi-O弯曲，八面体旋转和BA - 位点转换模式的演变证实了压缩过程中的高压相的形成和变形。倾斜角度的分析和扭曲因子表达了八面体Bio_6倾斜是相变发生的关键因素。基于Mulliken群体分析，Bi-O键在压缩下的相变的共价离子 - 抗邻接过渡。我们对相变理机构的探索引导了在极端条件下的磁性和电子性质的调制。

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  • 来源
    《Applied Physics Letters》 |2021年第23期|231903.1-231903.6|共6页
  • 作者

    Yanju Wang; Lingkong Zhang; Shuailing Ma; Yongsheng Zhao; Dayong Tan; Bin Chen;

  • 作者单位

    Center for High Pressure Science and Technology Advanced Research Shanghai 201203 China;

    Center for High Pressure Science and Technology Advanced Research Shanghai 201203 China;

    Deutsches Elektronen-Synchrotron DESY Notkestrasse 85 22607 Hamburg Germany Synergetic Extreme Condition High-Pressure Science Center State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China;

    Center for High Pressure Science and Technology Advanced Research Shanghai 201203 China;

    CAS Key Laboratory of Mineralogy and Metallogeny Guangzhou Institute of Geochemistry Chinese Academy of Sciences Guangzhou 510640 China CAS Center for Excellence in Deep Earth Science Guangzhou 510640 China Guangdong Provincial Key Laboratory of Mineral Physics and Materials Guangzhou 510640 China;

    Center for High Pressure Science and Technology Advanced Research Shanghai 201203 China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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