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We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric…

Materials Science · Physics 2016-08-31 Marek Veithen , Xavier Gonze , Philippe Ghosez

The second and third order nonlinear susceptibilities of the ferroelectric oxides LiNbO$_3$, LiTaO$_3$, and KNbO$_3$ are calculated from first principles. Two distinct methodologies are compared, one approach is based on a perturbative…

Materials Science · Physics 2022-04-12 Christof Dues , Marius J. Müller , Sangam Chatterjee , Claudio Attaccalite , Simone Sanna

Sliding ferroelectrics, which exhibit out-of-plane polarization arising from specific stacking rather than conventional ionic displacements, are new types of ferroelectrics whose underdeveloped physics needs to be explored. Here, we…

Materials Science · Physics 2025-10-23 Xueqing Wan , Zhenlong Zhang , Charles Paillard , Jinyang Ni , Lei Zhang , Zhijun Jiang , Laurent Bellaiche

First-principles calculations are performed to investigate the electro-optic (EO) and elasto-optic effects of the three-dimensional (bulk) and two-dimensional (monolayer) ferroelectric NbOI$_{2}$. Remarkably large linear EO and elasto-optic…

Materials Science · Physics 2024-09-10 Zhenlong Zhang , Xuehan Di , Charles Paillard , Laurent Bellaiche , Zhijun Jiang

The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem…

Materials Science · Physics 2007-05-23 M. Veithen , X. Gonze , Ph. Ghosez

An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonics-based communication. The search for…

Materials Science · Physics 2022-05-11 Yang Liu , Guodong Ren , Tengfei Cao , Rohan Mishra , Jayakanth Ravichandran

We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice…

Materials Science · Physics 2011-03-03 Anindya Roy , Massimiliano Stengel , David Vanderbilt

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

Materials Science · Physics 2022-02-23 Haowei Chen , Meng Ye , Nianlong Zou , Bing-lin Gu , Yong Xu , Wenhui Duan

Linear and nonlinear optical effect has been widely discussed in large quantity of materials using theoretical or experimental methods. Except linear optical conductivity, higher-order nonlinear responses are not studied fully. Starting…

Materials Science · Physics 2025-08-12 Maoyuan Wang , Jianhui Zhou , Yugui Yao

The structure of the ferroelectric phase of undoped KTiOPO$_4$ and its solid solutions with zirconium and niobium is studied from first principles within the density functional theory. The second-order nonlinear susceptibility tensor and…

Materials Science · Physics 2016-10-11 A. I. Lebedev

In this work, we derive a generalized constitutive relation describing the current response to external electromagnetic fields in electrically biased quantum materials. While our semiclassical Boltzmann approach reveals the existence of…

Mesoscale and Nanoscale Physics · Physics 2024-08-07 D. J. P. de Sousa , C. O. Ascencio , Tony Low

The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…

Materials Science · Physics 2011-12-30 Amirullah M. Mamedov , Ekmel Ozbay

The nonlinear optical behavior of quantum systems plays a crucial role in various photonic applications. This study introduces a novel framework for understanding these nonlinear effects by incorporating gauge-covariant formulations based…

General Physics · Physics 2025-03-11 Jingxu Wu , Chenjia Li

We investigate, theoretically and numerically, the dependence of a material's nonlinear-optical response on the linear relative electric permittivity $\epsilon$ and magnetic permeability $\mu$. The conversion efficiency of low-order…

Optics · Physics 2025-09-24 Diego M. Solís , Robert W. Boyd , Nader Engheta

We present an experimental and computational study of the nonlinear optical response of conduction electrons to intense terahertz (THz) electric field. Our observations (saturable absorption and an amplitude-dependent group refractive…

Mesoscale and Nanoscale Physics · Physics 2017-03-14 Shukai Yu , Kate H. Heffernan , Diyar Talbayev

Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…

Planar chiral structures possess a two dimensional handedness that is associated with broken mirror symmetry. Such motifs span vast length scales; examples include certain pinwheel molecules, nautilus shells, cyclone wind patterns and…

We have computed second and third nonlinear optical susceptibilities of two crystalline bulk tellurium oxide polymorphs: $\alpha$-TeO$_{2}$ (the most stable crystalline bulk phase) and $\gamma$-TeO$_{2}$ (the crystalline phase that…

Materials Science · Physics 2011-07-15 Nabil Berkaine , Emmanuelle Orhan , Olivier Masson , Philippe Thomas , Javier Junquera

New propagation regimes for light arise from the ability to tune the dielectric permittivity to extremely low values. Here we demonstrate a universal approach based on the low linear permittivity values attained in the epsilon-near-zero…

We consider some nonlinear phenomena in metamaterials with negative refractive index properties. Our consideration includes a survey of previously known results as well as identification of the phenomena that are important for applications…

Pattern Formation and Solitons · Physics 2009-11-13 Andrei I. Maimistov , Ildar R. Gabitov
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