【摘 要】
：
A novel mechanism for the nonlinear optical(NLO)effects of vanadium borate crystals,Na3VO2B6O11(NVB),with distorted VO4 groups was investigated.A comprehensive analysis of the structure–property relat
【机 构】
：
Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
A novel mechanism for the nonlinear optical(NLO)effects of vanadium borate crystals,Na3VO2B6O11(NVB),with distorted VO4 groups was investigated.A comprehensive analysis of the structure–property relationship was performed by combining the experimental measurements,the electronic structures calculations,the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties.The contribution of a(VO4)3-anionic group to the second harmonic generation(SHG)response was more pronounced than that of the(BO3)3-anionic group,which plays a virtual role in the SHG effects in NVB.The anionic(BO3)3-groups make dominant contributions to the birefringence,whereas the contribution of the V5+cations to these linear optical effects is negligible.
其他文献
We study the transverse Ising spin model with spin-1 impurities under the exact solution.We develop a universal method to deal with the multi-impurity problem by introducing a displacement quantity in
Prediction of the birefringence values of borate is very essential for developing new optical materials in UV range.In this paper,the birefringence values of five lead borates,Pb8B9O21F,PbBiBO4,Pb3 BO
It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr4(BO3)3,C
A potential ultraviolet(UV)nonlinear optical(NLO)material,K3B3O4(OH)4·2H2O,was successfully synthesized by hydrothermal methods.The compound crystallizes into the Cmc21 space group and exhibits isolat
Infrared nonlinear optical(IR NLO)materials with excellent performances are particularly important in laser technology.However,to design and synthesize an efficient IR NLO material with a balance betw
A series of LiSr1-xPbxBO3(x = 0.138,0.285,0.320,0.379,0.417,0.5)crystals have been obtained by a high-temperature solution reaction with spontaneous nucleation technique,and the crystal structures wer
A new family of noncentrosymmetric isostructural compounds,Na2Hg3M2S8(M = Si,Ge,and Sn),was successfully synthesized.They crystallize in the tetragonal space group P4-c2 with Z = 2.Their major structu
The development of frequency-conversion technology in the infrared region is in urgent need of new excellent infrared nonlinear optical(IR NLO)materials.How to achieve a good balance between laser dam
In this research work,a potential semiorganic nonlinear optical candidate NH4B[D-(+)-C4H4O5)]2·H2O(NBC)has been studied by means of Density Functional Theory.The origin of second harmonic generation(S
The Pb(Ⅱ)cations have long been associated with lone-pairs which can help to enhance the optical anisotropic birefringence.In this paper,the contribution of lead cations to birefringence has been inve