A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds

Structural strategy for advancing nonlinear optical effects in 1D-[MX2]∞ chains: internal distortion and atomic types

“…Additionally, the second-order optical properties of analogous molecules can be elucidated using b tot . 75 It appears that M 2 X 6 molecules of identical elemental composition exhibit a delicate equilibrium between the dipole hyperpolarizability and the rst dipole hyperpolarizability (Fig. 12c).…”

London Dispersion Effects on the Structure and Properties of Nonlinear Optical BiB3O6 Crystal

“…Previous DFT studies on BiBO crystal have been repeatedly performed, all those studies concentrated on individual properties mainly the electronic structure, optical or NLO and spectroscopic properties. [32][33][34][36][37][38][39][40][41][42][43][44] As shown in Table 1, the calculated results only show qualitative agreements with the experimental ones and especially most calculated NLO coefficients d il except those in references [39,43] failed to reflect a sign reverse for the coefficient d 23 observed in the original experiment [21] where relative signs are carefully examined. Besides, Yang and Dolg studied band structure and vibrational spectra, [38] Kang et al [33] and Romao [34] obtained the elastic constants of BiBO.…”