Presentation Information
[16a-PB2-2]First-principles calculation of nonlinear susceptibility using Wannier interpolation
〇Kanta Osawa1, Kunio Ishida1 (1.Utsunomiya Univ.)
Keywords:
nonlinear optics,berry phase,lithium niobate
In recent years, the intimate connection between the topological properties of electronic states and electric polarization has been elucidated, drawing significant attention to their application in nonlinear optics. In this study, we performed a theoretical analysis of second-harmonic generation (SHG) in LiNbO3, a prototypical nonlinear optical crystal, using a first-principles approach. While the gauge problem arising from the arbitrary phase factor of wave functions poses a challenge in such calculations, we successfully circumvented this issue by employing the Wannier interpolation method, thereby achieving high-precision calculations.