First-Principles Calculations of Nonlinear Optical Response Functions in Semiconductors

1999 ◽  
Vol 579 ◽  
Author(s):  
Sergey N. Rashkeev ◽  
Walter R. L. Lambrecht
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Second Order ◽  
Response Functions ◽  
First Principles Calculations ◽  
Lmto Method

ABSTRACTWe present our implementation of the length-gauge formalism of Sipe and coworkers (Phys. Rev. B 48, 11705 (1993); ibid 52, 14636 (1995)) using the linearized muffin-tin orbital (LMTO) method and discuss its application to the calculation of second order response functions. The importance of gap corrections beyond LDA is discussed. As primary application, we discuss the second harmonic generation (SHG) coefficients of the SiC polytypes and of the chalcopyrites of both the II-IV-V2 and I-III-VI2 families. These examples illustrate the relation of the second order response function to the modification of the crystal structure and chemical substitutions.

scholarly journals Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains

2021 ◽  
Author(s):  
Mei-Juan Cheng ◽  
Xiao-Hong Shi ◽  
Shunqing Wu ◽  
Zizhong Zhu
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Photovoltaic Effect ◽  
First Principles Calculations ◽  
Nlo Properties ◽  
One Dimensional ◽  
Linear And Nonlinear

One-dimensional (1D) selenium and tellurium crystalize in helical chainlike structures and thus exhibit fascinating properties. By performing first-principles calculations, we have researched the linear and nonlinear optical (NLO) properties of...

Synthesis, crystal structure and second-order nonlinear optical property of a novel pentanary selenide (K3I)[InB12(InSe4)3]

2016 ◽  
Vol 45 (25) ◽  
pp. 10459-10465 ◽  
Author(s):  
Sheng-Ping Guo ◽  
Yang Chi ◽  
Bin-Wen Liu ◽  
Guo-Cong Guo
Keyword(s):  
Crystal Structure ◽  
Optical Property ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Energy Gap ◽  
Second Harmonic ◽  
Second Order

A novel pentanary selenide (K3I)[InB12(InSe4)3] (P6322) features InSe4 tetrahedron consolidated B12 icosahedron and 1-D chain constructed by InSe6 octahedron and B12Se12 cluster. It is an indirect semiconductor with the energy gap of 1.15 eV and second harmonic generation-active.

SECOND ORDER NONLINEAR OPTICAL PROPERTIES IN SILICA-BASED GLASS FILM WAVEGUIDES

1996 ◽  
Vol 05 (02) ◽  
pp. 189-204 ◽  
Author(s):  
S. HORINOUCHI ◽  
H. IMAI ◽  
H. YAMASAKI ◽  
K. FUKAO ◽  
G.J. ZHANG ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Glass Composition ◽  
Second Harmonic ◽  
Optical Nonlinearity ◽  
Second Order ◽  
Time Dependent ◽  
Glass Film ◽  
Second Order Nonlinearity

Phase-matched blue second harmonic generation was observed in a corona-poled Corning 7059 glass film waveguide. The induced quadratic optical nonlinearity was examined by second harmonic generation with a time dependent decay for multi-complex of SiO 2, BaO,B 2 O 3 and/or Al 2 O 3. Glass films with every possible combination of composition were fabricated and examined, The glass composition of SiO 2- BaO-B 2 O 3 and/or SiO 2- BaO-Al 2 O 3 was found to play effective roles in maintaining the induced second order nonlinearity for a longer period of time. This is supposed to be related to distributed traps which come from complex of the glass components.

scholarly journals Second Harmonic Generation in Lithiated Silicon Nanowires: Derivations and Computational Methods

2021 ◽  
Vol 3 (6) ◽  
pp. 36-46
Author(s):  
Donald C. Boone
Keyword(s):  
Second Harmonic Generation ◽  
Computational Methods ◽  
Harmonic Generation ◽  
Silicon Nanowires ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Second Order ◽  
Lithium Ions ◽  
Optical Process ◽  
Nonlinear Optical Process

This research will examine the computational methods to calculate the nonlinear optical process of second harmonic generation (SHG) that will be hypothesized to be present during lithium ion insertion into silicon nanowires. First it will be determined whether the medium in which SHG is conveyed is non-centrosymmetric or whether the medium is inversion symmetric where SHG as a part of the second-order nonlinear optical phenomenon does not exist. It will be demonstrated that the main interaction that determines SHG is multiphoton absorption on lithium ions. The quantum harmonic oscillator (QHO) is used as the background that generates coherent states for electrons and photons that transverse the length of the silicon nanowire. The matrix elements of the Hamiltonian which represents the energy of the system will be used to calculate the probability density of second-order nonlinear optical interactions which includes collectively SHG, sum-frequency generation (SFG) and difference-frequency generation (DFG). As a result, it will be seen that at varies concentrations of lithium ions (Li+) within the crystallized silicon (c-Si) matrix the second-order nonlinear optical process has probabilities substantial enough to create second harmonic generation that could possibly be used for such applications as second harmonic imaging microscopy.

A THEORETICAL STUDY ON SECOND HARMONIC GENERATION HYPERPOLARIZABILITIES OF PHENYLALANINE POLYPEPTIDES

2013 ◽  
Vol 12 (02) ◽  
pp. 1250118 ◽  
Author(s):  
JING WEI ◽  
JIN-YUN WANG ◽  
MIN-YI ZHANG ◽  
GUO-LIANG CHAI ◽  
CHEN-SHENG LIN ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Harmonic ◽  
Protein Secondary Structure ◽  
Second Order ◽  
Propagation Direction ◽  
Energy Gaps ◽  
Β Sheet

The second harmonic generation (SHG) hyperpolarizabilities of phenylalanine and homopolypeptides are investigated by configuration interaction among singly excited configurations (CIS) technique combined with the sum-over-states (SOS) method. The geometries of peptides containing phenylalanine ( Phe )n(n = 1–8) are optimized by B3LYP/6-31g(d) method, and they form the special structures like β-sheet (a common protein secondary structure). It is found that the energy gaps of various peptides are reduced and the hyperpolarizabilities are increased with the peptide chains lengthened. We discuss the origin of the second-order nonlinear optical response in phenylalanine homopolypeptides and confirm that the π → π* transitions in the aromatic residue of phenylalanine make the most important contributions to the second-order polarizability. Our results strongly suggest that the hyperpolarizabilities are dominated from the propagation direction of peptide chains.

Sr4Pb1.5Sb5O5Se8: a new mid-infrared nonlinear optical material with a moderate SHG response

CrystEngComm ◽  
2020 ◽  
Vol 22 (20) ◽  
pp. 3526-3530 ◽  
Author(s):  
Yang Wang ◽  
Mengjia Luo ◽  
Pei Zhao ◽  
Xiangli Che ◽  
Yunzhen Cao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Optical Material ◽  
Nonlinear Optical Material ◽  
Mid Infrared

The crystal structure and second-harmonic generation response of the new nonlinear optical material, Sr4Pb1.5Sb5O5Se8, were examined.

First-principles study of intrinsic point defects in MgSiAs2

2019 ◽  
Vol 21 (9) ◽  
pp. 5295-5304
Author(s):  
P. Tuo ◽  
B. C. Pan
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Point Defects ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Damage Threshold ◽  
Laser Damage Threshold ◽  
Laser Damage ◽  
High Laser

MgSiAs2 is a potential infrared-nonlinear optical (IR-NLO) material, due to its fine second harmonic generation (SHG) performance and high laser damage threshold (LDT).

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