First-principles investigation of K(Ta 0.56Nb 0.44)O 3

Through total-energy calculation using full-potential linearized augmented plane wave method in combination with a `leverage law' approximation, we determined the tetragonal fine structure of K(Ta 0.56Nb 0.44)O 3, i.e. the equilibrium configuration of B-site cations (Ta and Nb) in the ferroelec...

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Bibliographic Details
Published inPhysics letters. A Vol. 269; no. 2; pp. 170 - 174
Main Authors Peng, Y.P., Wang, Y.X., Zhang, L., Wang, C.L., Zhang, P.L., Zhong, W.L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.05.2000
Subjects
K(Ta 0.56Nb 0.44)O 3
Off-center displacement
Total energy
71.45.N
Off-center displacement
Total energy
K(Ta 0.56Nb 0.44)O 3
77.80
71.15.B
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Summary:Through total-energy calculation using full-potential linearized augmented plane wave method in combination with a `leverage law' approximation, we determined the tetragonal fine structure of K(Ta 0.56Nb 0.44)O 3, i.e. the equilibrium configuration of B-site cations (Ta and Nb) in the ferroelectric phase. Nb is found to undergo an off-center displacement of about 0.16 Å along [001], which is much larger than that for Ta. We thus concluded that it is Nb, rather than Ta, that makes a major contribution to the occurrence of the ferroelectric instability.
ISSN:0375-9601
1873-2429
DOI:10.1016/S0375-9601(00)00236-X