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.

Categories: cond-mat.mtrl-sci

Atomistic simulations of the incipient ferroelectric KTaO$_3$