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Mg dopants in lithium niobate (LiNbO3, LN): Defect models and impact on domain inversion

A. Bocchini1,*, M. Rüsing1,2, L. Bollmers1,2, S. Lengeling1,2, P. Mues2, L. Padberg1,2, U. Gerstmann1, C. Silberhorn1,2, C. Eigner2 et al.

W. G. Schmidt1

  • *Contact author: adriana.bocchini@upb.de
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Phys. Rev. Materials 9, 074402 – Published 8 July, 2025

DOI: https://doi.org/10.1103/5wz1-bjyr

Abstract

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. MgLi+ tends to be the dominant defect for lower doping concentrations, and a combination of MgLi+ and MgNb3− 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.

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Phys. Rev. Materials 9, 074402– Published 8 July, 2025
  • Received 7 March 2025
  • Revised 20 May 2025
  • Accepted 11 June 2025
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