Ab initio second-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

Eleonora Luppi; Hannes Huebener; Valerie Veniard

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Ab initio second-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

机译：固体中的从头算二阶非线性光学：依赖于时间的密度泛函理论的二次谐波生成光谱

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We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility x~((2)) We find a general expression for x~((2)) valid for any fields, containing the ab initio relation between the microscopic and macroscopic formulation of the second-order responses. We consider the long-wavelength limit and we develop our theory in the time-dependent densityfunctional theory framework. This allows us to include straightforwardly many-body effects such as crystal local-field and excitonic effects. We compute the second-harmonic generation spectra for the cubic semiconductors SiC, AlAs, and GaAs and starting from the independent-particle approximation for x~((2)) we include quasiparticle effects via the scissors operator, crystal local-field, and excitonic effects. In particular, we consider two different types of kernels: the adiabatic local-density approximation and the "long-range" kernel. We find good agreement with other theoretical calculations and experiments presented in literature, showing the importance of very accurate description of the many-body interactions.

机译：我们详细介绍了我们为计算宏观二阶磁化率x〜（（2））而开发的从头算理论的公式，我们找到了x〜（（2））的一个通用表达式，适用于任何领域，包括二阶响应的微观和宏观公式之间的从头算关系。我们考虑了长波长限制，并在依赖时间的密度泛函理论框架中发展了我们的理论。这使我们能够直接包括多体效应，例如晶体局部场和激子效应。我们计算立方半导体SiC，AlAs和GaAs的二次谐波产生谱，并从x〜（（2））的独立粒子近似开始，我们通过剪刀算子，晶体局部场和激子包括准粒子效应效果。特别是，我们考虑两种不同类型的内核：绝热局部密度近似和“远程”内核。我们发现与文献中提出的其他理论计算和实验有很好的一致性，这表明非常准确地描述多体相互作用非常重要。

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来源
《Physical review》 |2010年第23期|p.317-331|共15页
作者
Eleonora Luppi; Hannes Huebener; Valerie Veniard;
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作者单位

Laboratoire des Solides Irradies, Ecole Poly technique, CNRS-CEA/DSM, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF), France;

Laboratoire des Solides Irradies, Ecole Poly technique, CNRS-CEA/DSM, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF), France;

Laboratoire des Solides Irradies, Ecole Poly technique, CNRS-CEA/DSM, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF), France;

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density functional theory, local density approximation, gradient and other corrections; optical susceptibility, hyperpolarizability; frequency conversion; harmonic generation, including higher-order harmonic generation; optical properties of bulk materials and thin films;

机译：密度泛函理论;局部密度近似;梯度和其他校正;光学磁化率;超极化率;频率转换;谐波产生;包括高次谐波产生;块状材料和薄膜的光学特性;

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机译：片上级联三阶和二阶非线性光学应用的混合非线性波导中的八度以上超连续谱产生
5. Strong-field time-dependent density-functional theory: Harmonic generation in molecular nitrogen. [D] . Mack, Michael R. 2012

机译：强场时变密度泛函理论：分子氮中的谐波产生。
6. High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory [O] . François Mauger, Paul M. Abanador, Timothy D. Scarborough, 2019

机译：时变密度泛函理论计算的瞬态两中心干涉的高谐波光谱
7. Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory [O] . Luppi, Eleonora, Hübener, Hannes, Véniard, Valérie 2010

机译：固体中的二阶非线性光学：二次谐波基于时间密度泛函理论的生成光谱
8. Ab initio Theory of Linear and Nonlinear Optics of Liquid Crystals [R] . Lam, L., Ou-Yang, Z. C., Lax, M. 1988

机译：液晶线性和非线性光学的从头算理论

Ab initio second-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

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