Condensed Matter, abstract
cond-mat/0401318
From: Alireza Akbarzadeh Mr <aakbarz@uark.edu>
Date: Mon, 19 Jan 2004 19:01:04 GMT (218kb)
Atomistic simulations of the incipient ferroelectric KTaO$_3$
Authors:
A.R. Akbarzadeh,
L. Bellaiche,
Kevin Leung,
Jorge Íñiguez,
David Vanderbilt
Comments: 9 pages, 3 figures
Subj-class: Materials Science
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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