Atomistic simulations of the incipient ferroelectric KTaO$_3$

Details Atomistic simulations of the incipient ferroelectric KTaO$_3$ Atomistic simulations of the incipient ferroelectric KTaO$_3$

2004-01-19

arxiv.org/abs/cond-mat/0401318v1

Physics

Condensed Matter

Materials Science

9 pages, 3 figures

Scientific paper

10.1103/PhysRevB.70.054103

A parameterized effective Hamiltonian approach is used to investigate KTaO$_3$. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects are accounted for. Quantum fluctuations suppress the paraelectric--to--ferroelectric phase transition; it is unnecessary to introduce defects to explain the dielectric behavior. The resulting quantum-induced local structure exhibits off-center atomic displacements that display {\sl longitudinal, needle-like correlations} extending a few lattice constants.

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