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First-principles Studies of Phase Stability and the Neutral Atomic Vacancies in LiNbO3, NaNbO3 and KNbO3

Published online by Cambridge University Press:  26 February 2011

Akio Shigemi  and
Takahiro Wada
Akio Shigemi
Affiliation:
shigemi@project1.hrc.ryukoku.ac.jp, Ryukolku University, Materials Chemistry, 1-5 Yokotani Setaoe Cho, Otsu, Shiga, 520-2194, Japan, +81-77-543-7686, +81-77-543-7483
Takahiro Wada
Affiliation:
twada@rins.ryukoku.ac.jp, Ryukoku University, Materials Chemistry, Japan
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Abstract

We overall evaluated the enthalpies of formation and the formation energies of neutral vacancies in ANbO3 (A = Li, Na, K) using a plane-wave pseudopotential method within a density functional formalism. The LiNbO3 phase with the LiNbO3-type structure was confirmed to have lower enthalpy of formation than that with perovskite- or ilmenite-type structure. The NaNbO3 (R3c) and KNbO3 (Bmm2 and R3m) phases with the lowest symmetry were found to have the lowest enthalpy of formation. The formation energy of a A vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist.

Keywords

piezoelectricdefectssimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 902: Symposium T – Ferroelectric Thin Films XIII , 2005 , 0902-T10-46
Copyright
Copyright © Materials Research Society 2006

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