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钛酸锶钡拉曼光谱的理论计算与实验研究

陈文烁 孟耀勇 顾凤龙

陈文烁, 孟耀勇, 顾凤龙. 钛酸锶钡拉曼光谱的理论计算与实验研究[J]. 华南师范大学学报(自然科学版), 2019, 51(6): 18-23. doi: 10.6054/j.jscnun.2019098
引用本文: 陈文烁, 孟耀勇, 顾凤龙. 钛酸锶钡拉曼光谱的理论计算与实验研究[J]. 华南师范大学学报(自然科学版), 2019, 51(6): 18-23. doi: 10.6054/j.jscnun.2019098
CHEN Wenshuo, MENG Yaoyong, GU Fenglong. Theoretical and Experimental Studies of Raman Spectroscopy of Barium Strontium Titanate[J]. Journal of South China normal University (Natural Science Edition), 2019, 51(6): 18-23. doi: 10.6054/j.jscnun.2019098
Citation: CHEN Wenshuo, MENG Yaoyong, GU Fenglong. Theoretical and Experimental Studies of Raman Spectroscopy of Barium Strontium Titanate[J]. Journal of South China normal University (Natural Science Edition), 2019, 51(6): 18-23. doi: 10.6054/j.jscnun.2019098

钛酸锶钡拉曼光谱的理论计算与实验研究

doi: 10.6054/j.jscnun.2019098
基金项目: 

国家自然科学基金项目 21673085

详细信息
    通讯作者:

    顾凤龙,教授,Email:gu@scnu.edu.cn

  • 中图分类号: O64

Theoretical and Experimental Studies of Raman Spectroscopy of Barium Strontium Titanate

  • 摘要: 钛酸钡是一种重要的铁电体,在居里温度130 ℃附近介电常数最大,为了降低钛酸钡的居里温度,通常在钛酸钡中掺杂锶.采用水热合成法制备了钛酸锶钡粉末,并且建立2×2×1的超晶胞进行第一性原理计算.随着锶掺杂量的增加,其XRD衍射峰向右偏移,说明钛酸锶钡的晶胞结构逐渐从四方相转变到立方相.计算结果表明:随着锶掺杂量增加,钛酸锶钡的晶胞参数逐渐减小;晶胞参数ca的比值逐渐减小,与实验相符;Raman光谱特征峰的强度逐渐减弱,说明掺杂后钛酸锶钡的自发极化程度逐渐减弱,Ti和O分别偏离晶胞体心和面心的位移逐渐减小.由于掺杂后钡原子被比其原子半径小的锶原子取代,使得晶胞参数变小,阻碍了Ti的自发偏移,Ti只需要较低的热振动能即可克服与O的库仑作用,稳定位于晶胞体心,居里温度(居里点)随之下降.
  • 图  1  Ba1-xSrxTiO3的结构图

    Figure  1.  The structure of Ba1-xSrxTiO3

    图  2  Ba1-xSrxTiO3的XRD谱

    Figure  2.  The XRD patterns of Ba1-xSrxTiO3

    图  3  Ba1-xSrxTiO3的拉曼光谱

    Figure  3.  The Raman spectra of Ba1-xSrxTiO3

    图  5  BaTiO3的拉曼光谱

    Figure  5.  The Raman spectrum of BaTiO3

    图  6  Ba1-xSrxTiO3的拉曼光谱

    Figure  6.  The Raman spectroscopy of Ba1-xSrxTiO3

    表  1  Ba1-xSrxTiO3的晶胞参数

    Table  1.   The cell parameters of Ba1-xSrxTiO3

    晶体 a/nm b/nm c/nm c/a α/(°) β/(°) γ/(°)
    BaTiO3 0.394 0 0.394 0 0.399 3 1.103 90 90 90
    Ba0.75Sr0.25TiO3 0.392 2 0.392 2 0.395 0 1.007 90 90 90
    Ba0.50Sr0.50TiO3 0.390 6 0.390 6 0.390 6 1.000 90 90 90
    Ba0.25Sr0.75TiO3 0.388 1 0.388 1 0.388 1 1.000 90 90 90
    SrTiO3 0.385 9 0.385 9 0.385 9 1.000 90 90 90
    下载: 导出CSV

    表  2  Ba1-xSrxTiO3中不同元素相对体心位置的分数坐标偏移量

    Table  2.   The change of fractional coordinate of off-center displacement of Ti in Ba1-xSrxTiO3

    x Ti O(1b) O(2c)
    X Y Z X Y Z X Y Z
    0 0 0 0.013 0 0 -0.021 0 0 -0.014
    0.25 -0.005 -0.005 0.009 -0.009 -0.009 -0.016 -0.012 0 -0.014
    0.50 0 0 0.004 0 0 -0.008 -0.009 0 -0.007
    0.75 -0.005 -0.005 0.001 -0.009 -0.009 -0.004 -0.006 0 -0.004
    1.00 0 0 0 0 0 0 0 0 0
    下载: 导出CSV
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出版历程
  • 收稿日期:  2019-03-13
  • 刊出日期:  2019-12-25

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