Mg dopants in lithium niobate (LiNbO3, LN): Defect models and impact on domain inversion
Authors/Creators
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1.
Paderborn University
Description
The optical and ferroelectric properties of lithium niobate (LiNbO3, LN), including the orientation of the ferroelectric domains, i.e., the poling behavior, are decisively influenced by dopants. In this study, we apply density functional theory (DFT) to understand the microscopic origin of the beneficial (and impairing) effects of different Mg-doping concentrations, including nominally undoped stoichiometric and congruent compositions, particularly on the ferroelectric domain inversion. Mg+Li tends to be the dominant defect for lower doping concentrations, and a combination of Mg+Li and Mg3−Nb for intermediate doping concentrations. Single MgLi defects are found to be a possible seed point for domain inversion, while the combination of MgLi and MgNb defects is suggested to inhibit poling. In this case, the reaction pathways for the inversion are not symmetric and are characterized by different activation energies for each direction, which could promote the crystal to more easily revert to its original polarization.
Notes
The DFG (TRR 142/3-2025–Project No. 231447078) is gratefully acknowledged for financial support. We thank the Paderborn Center for Parallel Computing (PC2) and the Höchstleistungsrechenzentrum Stuttgart (HLRS) for grants of high-performance computer time.
Files
Mg_dopants_LN_PRM.pdf
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(4.2 MB)
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