English

Atomistic simulations of the incipient ferroelectric KTaO$_3$

Materials Science 2009-11-10 v1

Abstract

A parameterized effective Hamiltonian approach is used to investigate KTaO3_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.

Keywords

Cite

@article{arxiv.cond-mat/0401318,
  title  = {Atomistic simulations of the incipient ferroelectric KTaO$_3$},
  author = {A. R. Akbarzadeh and L. Bellaiche and Kevin Leung and Jorge Íñiguez and David Vanderbilt},
  journal= {arXiv preprint arXiv:cond-mat/0401318},
  year   = {2009}
}

Comments

9 pages, 3 figures