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Effect of Defects on Spontaneous Polarization in Pure and Doped LiNbO3: First-Principles Calculations

School of Physics, Nankai University, Tianjin 300071, China
The MOE Key Laboratory of Weak-Light Nonlinear Photonics and TEDA institute of Applied Physics, Nankai University, Tianjin 300457, China
Authors to whom correspondence should be addressed.
Materials 2019, 12(1), 100;
Received: 7 December 2018 / Revised: 19 December 2018 / Accepted: 24 December 2018 / Published: 29 December 2018
(This article belongs to the Special Issue New Developments in Ferromagnetic Materials)
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Numerous studies have indicated that intrinsic defects in lithium niobate (LN) dominate its physical properties. In an Nb-rich environment, the structure that consists of a niobium anti-site with four lithium vacancies is considered the most stable structure. Based on the density functional theory (DFT), the specific configuration of the four lithium vacancies of LN were explored. The results indicated the most stable structure consisted of two lithium vacancies as the first neighbors and the other two as the second nearest neighbors of Nb anti-site in pure LN, and a similar stable structure was found in the doped LN. We found that the defects dipole moment has no direct contribution to the crystal polarization. Spontaneous polarization is more likely due to the lattice distortion of the crystal. This was verified in the defects structure of Mg2+, Sc3+, and Zr4+ doped LN. The conclusion provides a new understanding about the relationship between defect clusters and crystal polarization. View Full-Text
Keywords: lithium niobate; spontaneous polarization; dipole moment; defects lithium niobate; spontaneous polarization; dipole moment; defects

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Wang, W.; Zheng, D.; Hu, M.; Saeed, S.; Liu, H.; Kong, Y.; Zhang, L.; Xu, J. Effect of Defects on Spontaneous Polarization in Pure and Doped LiNbO3: First-Principles Calculations. Materials 2019, 12, 100.

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