| Original Articles |
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Cluster Model for K(Ta0.56Nb0.44)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 |
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| Cite this article: |
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PENG Yi-Ping, LI Hua, WANG Chun-Lei et al 2000 Chin. Phys. Lett. 17 438-440 |
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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(Ta0.56Nb0.44)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 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.
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| Keywords:
71.15.Nc
31.15.Ne
77.80.-e
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Published: 01 June 2000
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| PACS: |
71.15.Nc
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(Total energy and cohesive energy calculations)
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31.15.Ne
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77.80.-e
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(Ferroelectricity and antiferroelectricity)
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