First Principles Studies of KNbO3, KTaO3 and LiTaO3 Solid Solutions
Abstract
KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x, Lix]TaO3 (KLT) and K[Ta1-x, Nbx]O3 (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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