| K(Ta0.56Nb0.44)O3四方铁电结构的第一性原理研究 |
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| 引用本文： | 彭毅萍,王渊旭,张 磊,张沛霖,钟维烈.K(Ta0.56Nb0.44)O3四方铁电结构的第一性原理研究[J].物理学报,2000,49(6):1140-1143. |
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| 作者姓名： | 彭毅萍 王渊旭 张 磊 张沛霖 钟维烈 |
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| 作者单位： | 山东大学物理系，济南 250100 |
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| 基金项目： | 国家重点基础研究规划项目(批准号：G19980614-04-06)资助的课题. |
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| 摘 要： | 在广义梯度近似(GGA)下利用全电势线性化的缀加平面波法(FLAPW)的总能量计算，确定了K(Ta0.56Nb0.44)O3固溶体的四方精细结构，即B位离子(Ta和Nb)在铁电相的平衡构型.结果表明，Ta相对于氧八面体沿001]方向有约为0005nm的偏心位移，而Nb的偏心位移约为0016nm，铁电非稳的发生主要应归因于后者.
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| 关 键 词： | KTN 铁电材料 四方铁电结构 第一性原理 |
| 收稿时间： | 1999-10-15 |
FIRST-PRINCIPLES STUDY OF TETRAGONAL FERROELECTRIC STRUCTUER OF K(Ta0.56Nb0.44)O3 |
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| PENG YI-PING,WANG YUAN-XU,ZHANG LEI,ZHANG PEI-LIN and ZHONG WEI-LIE.FIRST-PRINCIPLES STUDY OF TETRAGONAL FERROELECTRIC STRUCTUER OF K(Ta0.56Nb0.44)O3[J].Acta Physica Sinica,2000,49(6):1140-1143. |
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| Authors: | PENG YI-PING WANG YUAN-XU ZHANG LEI ZHANG PEI-LIN and ZHONG WEI-LIE |
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| Abstract: | Based on the results of total-energy calculations using full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA),we determined the tetragonal fine structure of K(Ta0.56Nb0.44)O3，i.e.,the equilibrium configuration of B-site cations (Ta and Nb)in the ferroelectric phase. Ta is found to have an off-center displacement,relative to the oxygen octahedron,of about 0.005nm along 001]. The off-center displacement of Nb is as large as 0.016nm,thus makes a major contribution to the occurrence of the ferroelectric instability. |
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