Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate
LiNbO3晶体点缺陷形成能的经验途径计算

The formation energies of point defects in lithium niobate crystals were calculated in terms of the inter-ionic potential parameters and shell model parameters, determined by empirical parameterization. The results show that Li Frenkel disorders are the intrinsic defects in stoichio-metric lithium niobate crystals and Li vacancy model is the dominant defect species in congruent lithium niobate crystals.