First Principles Studies of KNbO$_3$, KTaO$_3$ and LiTaO$_3$ Solid Solutions

Serguei Prosandeev; Eric Cockayne; Benjamin Burton

doi:10.1063/1.1499553

First Principles Studies of KNbO$_3$, KTaO$_3$ and LiTaO$_3$ Solid Solutions

Materials Science 2009-11-07 v1

Authors: Serguei Prosandeev , Eric Cockayne , Benjamin Burton

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Abstract

KTaO_3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K_{1-x}, Li_x]TaO_3 (KLT) and K[Ta_{1-x}, Nb_x]O_3 (KTN) supercells. Our results show Li displacements and potential barrier heights in KLT that are in excellent agreement with values obtained from experimental fits. Dramatic changes in B-site dynamical charges occur in KTN in response to changes in near neighbor (nn) coordination. These effects can be explained by heterogeneity in the local electronic dielectric permittivity.

Keywords

first-principles calculations KTaO3-based solid solutions Li displacements B-site dynamical charges local electronic dielectric permittivity

Cite

@article{arxiv.cond-mat/0208316,
  title  = {First Principles Studies of KNbO$_3$, KTaO$_3$ and LiTaO$_3$ Solid Solutions},
  author = {Serguei Prosandeev and Eric Cockayne and Benjamin Burton},
  journal= {arXiv preprint arXiv:cond-mat/0208316},
  year   = {2009}
}

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