Linear and Second-order Optical Response from First Principles

Abstract

We present a full formalism for the calculation of the linear and second-order optical response for semiconductors and insulators. The expressions for the optical susceptibilities are derived within perturbation theory. As a starting point a brief background of the single and many particle Hamiltonians and operators is provided. As an example we report calculations of the linear and nonlinear optical properties of the mono-layer InP/GaP (110) superlattice. The features in the linear optical spectra are identified to be coming from various band combinations. The main features in the second-order optical spectra are analyzed in terms of resonances of peaks in linear optical spectra. With the help of the strain corrected effective-medium-model the interface selectivity of the second-order optical properties is highlighted.

10 pages 4 figures, conference & physica scripta

References in corpus (2)

• Linear and Second-order Optical Response of the III-V Mono-layer Superlattices
• Substrate effects in the magneto-optical second-harmonic generation from first principles: Fe/Cu(001)

Cited by in corpus (18)

• Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory
• Linear and nonlinear optical response of crystals using length and velocity gauges: Effect of basis truncation
• Two-dimensional Materials with Giant Optical Nonlinearities Near the Theoretical Upper Limit
• First-Principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites
• Second-Harmonic Young Interference in Atom-Thin Heterocrystals
• Linear versus nonlinear electro-optic effects in materials
• Giant Non-resonant Infrared Second Order Nonlinearity in $\gamma$-NaAsSe${}_2$
• Electronic and phononic properties of cinnabar: ab initio calculations and some experimental results
• Polarization-Resolved Extreme Ultraviolet Second Harmonic Generation from LiNbO${}_3$
• Ångström-resolved Interfacial Structure in Organic-Inorganic Junctions
• Full ab initio band structure analysis of interband and intraband contributions for third harmonic generation coefficient of bulk silicon: implementation and application of the sum-over-states
• Visible Out-of-plane Polarized Luminescence and Electronic Resonance from Black Phosphorus
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Symmetry manipulation of nonlinear optical effect for metallic TMDC
• Mixed Organic Cation in Chiral Two-Dimensional Organic-Inorganic Hybrid Metal Halides: An ab-initio Study of Nonlinear Optical (NLO) Properties
• Nonlinear optical Hall effect of few-layered NbSe2
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Table-top Nonlinear Extreme Ultraviolet Spectroscopy