The Effect of Domain Wall on Defect Energetics in Ferroelectric LiNbO3 from Density Functional Theory Calculations

Abstract

The energetics of defects in the presence of domain walls in LiNbO₃ are characterized using density-functional theory calculations. Domain walls show stronger interactions with antisite defects than with interstitial defects or vacancies. As a result, antisite defects act as a strong pinning center for the domain wall in LiNbO₃. Analysis of migration behavior of the antisite defects across the domain wall shows that the migration barrier of the antisite defects is significantly high, such that the migration of antisite defects across the domain wall is energetically not preferable. However, further study on excess electrons shows that the migration barrier of antisite defects can be lowered by changing the charge states of the antisite defects. So, excess electrons can enhance the migration of antisite defects and thus facilitate domain wall movement by weakening the pinning effect.