Advanced simulations of the Curie temperature of the density in pure and MgO-doped LiNbO3

Abstract

The Lithium niobate (LiNbO3), in pure form and doped with MgO (up to a concentration of 4 mol%), was analysed using advanced vacancy models and an extended theoretical approach (Th2) incorporating electrostatic interactions between first and second neighbours. This approach offers superior accuracy to conventional models (Th1), particularly for non-stoichiometric compositions and doped materials. We propose a comparative analysis of Curie temperature and density as a function of MgO content, with validation using experimental data. The results show that our model can accurately capture substitution mechanisms and doping effects, opening up promising prospects for applications in electro-optical devices and advanced technologies.