Cluster Model for K(Ta0.56 Nb0.44 )O3 Solid Solution
PENG Yi-Ping, LI Hua, WANG Chun-Lei, ZHANG Lei, ZHANG Pei-Lin, ZHONG Wei-Lie
Department of Physics, Shandong University, Ji’nan 250100
Cluster Model for K(Ta0.56 Nb0.44 )O3 Solid Solution
PENG Yi-Ping;LI Hua;WANG Chun-Lei;ZHANG Lei;ZHANG Pei-Lin;ZHONG Wei-Lie
Department of Physics, Shandong University, Ji’nan 250100
关键词 ：
71.15.Nc ,
31.15.Ne ,
77.80.-e
Abstract ： Based on the results of total-energy calculations for embedded clusters using self-consistent-field Xα -scattered-wave method, we determined the tetragonal fine structure of K(Ta0.56 Nb0.44 )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 of about 0.02Å along [001]. The off-center displacement of Nb is much larger than that of Ta, thus it makes a major contribution to the occurrence of the ferroelectric instability.
Key words ：
71.15.Nc
31.15.Ne
77.80.-e
出版日期: 2000-06-01
:
71.15.Nc
(Total energy and cohesive energy calculations)
31.15.Ne
77.80.-e
(Ferroelectricity and antiferroelectricity)
引用本文:
PENG Yi-Ping;LI Hua;WANG Chun-Lei;ZHANG Lei;ZHANG Pei-Lin;ZHONG Wei-Lie. Cluster Model for K(Ta0.56 Nb0.44 )O3 Solid Solution[J]. 中国物理快报, 2000, 17(6): 438-440.
0.56 Nb0.44 )O3 Solid Solution. Chin. Phys. Lett., 2000, 17(6): 438-440.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2000/V17/I6/438
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