吉林大学学报(理学版)
• 物理 • 上一篇 下一篇
李占芳, 冷静
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LI Zhanfang, LENG Jing
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摘要：
利用第一性原理计算方法, 考察铁电材料KNbO3的180°畴结构, 并计算以K和Nb原子为对称中心的畴壁厚度、 畴壁能及两种畴壁间移动的势垒高度. 结果表明： 该材料的畴壁厚度为1~2个晶胞常数; 以K原子为对称中心的畴壁更稳定, 其畴壁能为7.58 mJ/m2; 以Nb为对称中心的畴壁不稳定, 会逐渐变为以K为对称中心的畴壁, 其畴壁能为15.16 mJ/m2； 畴壁移至最近邻晶格位置的势垒值为7.58 mJ/m2.
关键词: KNbO3, 铁电, 畴壁
Abstract:
Using the firstprinciples calculation, we studied the 180° domain in the ferroelectric material of KNbO3 and calculated the thickness, energy and barrier height for the coherent motion of the domain wall of both K centered and Nb centered domain walls. Our calculation reveals that the thickness of 180° domain wall is only one to two lattice constants. The K centered domain wall is preferred because its formation energy (7.58 mJ/m2) is half of t hat of the Nb centered domain wall (15.16 mJ/m2). The Nb centered domain wall is unstable and will gradually change to the K centered domain wall. The arrier height for the coherent motion of the domain wall to its neighboring lattice position is 7.58 mJ/m2.
Key words: KNbO3, ferroelectric, domain wall
中图分类号:
李占芳, 冷静. KNbO3 180°畴的第一性原理计算[J]. 吉林大学学报(理学版), 2015, 53(01): 130-133.
LI Zhanfang, LENG Jing. FirstPrinciples Calculation on 180° Domain of KNbO3[J]. Journal of Jilin University Science Edition, 2015, 53(01): 130-133.
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链接本文: http://xuebao.jlu.edu.cn/lxb/CN/
http://xuebao.jlu.edu.cn/lxb/CN/Y2015/V53/I01/130
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