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

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.

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Serguei Prosandeev, Eric Cockayne, Benjamin Burton. 2002-08-15. First Principles Studies of KNbO$_3$, KTaO$_3$ and LiTaO$_3$ Solid Solutions. https://doi.org/10.1063/1.1499553

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