Sc₂F₂(B₂O₅): a deep ultraviolet scandium borate fluoride exhibiting large birefringence induced by the synergistic effect of B₂O₅and ScO_nF₂groups

Abstract

Borate crystalline materials are a rich source for diverse optical materials. Here, a rare earth borate fluoride, Sc2F2(B2O5), has been obtained by conventional hydrothermal reaction which is unlike other rare...

BaSc2(HPO3)4(H2O)2: a new nonlinear optical phosphite exhibiting a 3D {[Sc2(HPO3)4]2−}∞ anionic framework and phase-matchable SHG effect

“…Specifically, the top of the VB is mainly occupied by O 2p orbitals, while the bottom of the CB is primarily composed of Sc 4s, and partly of Ba 6s, P 3p, and O 2p orbitals. 71,72 Hence, the electron transition between the CB and VB is mainly determined by Sc and O atoms, revealing that the ScO 6 octahedra make a significant contribution to the optical properties.…”

“…Specifically, the top of the VB is mainly occupied by O 2p orbitals, while the bottom of the CB is primarily composed of Sc 4s, and partly of Ba 6s, P 3p, and O 2p orbitals. 71,72 Hence, the electron transition between the CB and VB is mainly determined by Sc and O atoms, revealing that the ScO 6 octahedra make a significant contribution to the optical properties. Crystallized in the polar Pn space group, BaSc 2 (HPO 3 ) 4 (H 2 O) 2 has four nonzero independent SHG tensors after considering the Kleinman rule, namely χ 12 , χ 13 , χ 15 and χ 24 .…”

Pb2Cl2(HPO3)(H2O) and Pb3Br2(HPO3)2: Two Phosphite Halides with 3D Structural Networks and Enlarged Birefringence

“…Birefringent materials play important roles in the practical application of polarization devices, and birefringence is a key factor for excellent nonlinear optical crystals. − Hence, much effort including experiments and related theoretical calculations based on structures and properties has been made to obtain outstanding birefringent crystals or moderate birefringence for overall optical performances. , In addition, commercial birefringent materials including CaCO 3 , MgF 2 , and TiO 2 crystals and some pre-eminent birefringent crystals such as α-BaB 2 O 4 , Sn 2 PO 4 I, and SbB 3 O 6 have been developed recently . However, due to some inherent flaws, including the small birefringence of some commercial crystals, poor crystal growth habits, or transmission range demands, their applications are severely limited .…”

From Ba3Nb2O2F12(H2O)2 to Ba0.5NbO2F2(H2O): Achieving Balanced Nonlinear Optical Performance by O/F Ratio Regulation

“…For further comparison, similar calculations for Sr 3 Nb 2 O 2 F 12 ·2­(H 2 O) were conducted with the cutoff energy set as 300 eV and the same Monkhorst–Pack k-point mesh with 1 . Concrete optical properties were calculated based on the Kramers–Kronig transform and the method adopted in our previous work …”