FIRST-PRINCIPLES STUDY OF TETRAGONAL FERROELECTRIC STRUCTUER OF K(Ta0.56Nb0.44)O3 | Zendy

PENG YI-PING | Zendy; Yuanxu Wang | Zendy; Lei Zhang | Zendy; Peilin Zhang | Zendy; Weilie Zhong | Zendy

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FIRST-PRINCIPLES STUDY OF TETRAGONAL FERROELECTRIC STRUCTUER OF K(Ta0.56Nb0.44)O3

Author(s) -

PENG YI-PING,

Yuanxu Wang,

Lei Zhang,

Peilin Zhang,

Weilie Zhong

Publication year - 2000

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.49.1140

Subject(s) - tetragonal crystal system , ferroelectricity , octahedron , materials science , condensed matter physics , displacement (psychology) , center (category theory) , phase (matter) , physics , crystallography , crystal structure , chemistry , dielectric , optoelectronics , quantum mechanics , psychology , psychotherapist

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)O3i.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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