Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

Abstract

A theoretical method to design inorganic nonlinear optical crystals for second harmonic generation (SHG) is presented here.

Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M2X3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations

“…ESI-2 †), and its details are displayed in a previous work. 39 Similar to previous works, 7,27 the energy differences between HSE06 and PBE bandgaps are used for scissors corrections to reduce the errors caused by neglected many-body effects; [40][41][42] the effective unit cell volume is applied to reduce underestimations caused by the large vacuum spacing. For a-M 2 X 3 monolayers and few-layers, the effective volume is obtained by multiplying the area of in-plane unit cell and the effective thickness.…”

The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups

“…Thea pplication of symmetries leads to only three nonequivalent components (see S6). We use the Voigt matrix notation [17] d ij to represent the symmetry-reduced third-rank tensor c 2 ðÞ ijk (see S6.1). Thenonzero c 2 ðÞ ijk components occur in all three Cartesian directions,s ot he second-order property is nearly isotropic like the first-order property.T he three independent nonzero components d 31 , d 32 ,a nd d 33 were calculated by using six different methods,M ethods 1-6, are summarized in Table 1.…”

Laser operated optical features in β-BaTeMo2O9:Cr3+ nanocrystallites

“…Most of inorganic oxide nonlinear optical crystals are characterized by stable output second order susceptibilities [1,2], which usually possess fixed parameters, and therefore cannot be operated by means of external fields (dc electrical, optical or acoustical one). However, in many applications of nonlinear optics and quantum electronics it is necessary to perform operations by these parameters [3,4].…”