title: Hyperpolarizability calculation and kinetic effect of impurities on LVP.
abstract: In order to investigate microscopic second order nonlinear optical properties of L-valinium picrate (LVP) crystals, the molecular dipole moment, polarizability, and first hyperpolarizability are estimated by density functional theory (DFT). Apart from that, a quantitative study using Atomic force microscopy (AFM) combined with crystal growth experiments on the effects of impurities (magnesium and copper) on LVP is presented. Two-dimensional (2D) nucleation growth mechanism and typical surface morphologies are described and discussed. In the presence of impurities, the decreasing of the size of 2D islands is probably incurred by the reducing of the step kinetic coefficient. From the supersaturation dependence of the normal growth rate, the effective step edge free energies are evaluated as γ0=2.90 kT, γMg=2.76 kT, γCu=2.95 kT.
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China. Electronic address: lxj@mail.sdu.edu.cn.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Xijin
authors.initials: X
authors.lastname: Xu
authors.affiliation: School of Physics and Technology, University of Jinan, Jinan 250022, Shandong Province, PR China.
authors.forename: Changwen
authors.initials: C
authors.lastname: Zhang
mesh_terms: D003460:Crystallization; D007700:Kinetics; D018625:Microscopy, Atomic Force; D008956:Models, Chemical; D008958:Models, Molecular; D010851:Picrates / Q000737:chemistry*; D014633:Valine / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: C517372:DL-valinium picrate; D010851:Picrates; D014633:Valine
keywords: AFM; Hyperpolarizability; Nucleation; Optical materials