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Second-harmonic generation tensors from high-throughput density-functional perturbation theory

Victor Trinquet1*, Francesco Naccarato1,2,3, Guillaume Brunin1,4, Guido Petretto1,4, Ludger Wirtz2, Geoffroy Hautier1,5, Gian-Marco Rignanese1,6*

1 Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.

2 Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg

3 Citrine Informatics, Redwood City, CA, USA

4 Matgenix, Gozée, Belgium

5 Thayer School of Engineering, Dartmouth College, Hanover, New Hampshire 03755, USA

6 School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, China

* Corresponding authors emails: victor.trinquet@uclouvain.be, gian-marco.rignanese@uclouvain.be
DOI10.24435/materialscloud:w5-d6 [version v1]

Publication date: Jun 13, 2024

How to cite this record

Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian-Marco Rignanese, Second-harmonic generation tensors from high-throughput density-functional perturbation theory, Materials Cloud Archive 2024.87 (2024), https://doi.org/10.24435/materialscloud:w5-d6


Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear optical crystals are of primary importance to achieve a broader range of electromagnetic waves in the devices. However, numerous and contradicting requirements significantly limit the discovery of new potential candidates, which, in turn, hinders the technological development. In the present work, the static nonlinear susceptibility and dielectric tensor are computed via density functional perturbation theory for a set of 579 inorganic semiconductors. The aim of this work is to provide a relevant dataset to foster the identification of promising nonlinear optical crystals in order to motivate their subsequent experimental investigation.

Materials Cloud sections using this data

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File name Size Description
1.8 MiB JSON file containing the static second-harmonic generation and dielectric tensors with the corresponding inputs and materials information for 579 inorganic semiconductors.
5.2 MiB Interactive visualization of the present database.
3.0 KiB Python script providing a function to modify the SHG or dielectric tensor with respect to a spatial rotation of the crystal.
5.6 KiB Description of the database format and its visualization as well as the provided Python script.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper where the database is motivated and described along with the methodology. Submitted.)
V. Trinquet, F. Naccarato, G. Brunin, G. Petretto, L. Wirtz, G. Hautier, G.-M. Rignanese, Sci. Data xxx, xxx (2023)


non-linear optics second-harmonic generation density-functional perturbation theory high-throughput first principles

Version history:

2024.87 (version v1) [This version] Jun 13, 2024 DOI10.24435/materialscloud:w5-d6