Second-harmonic generation tensors from high-throughput density-functional perturbation theory.
Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian-Marco Rignanese
Author Information
Victor Trinquet: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium. victor.trinquet@uclouvain.be. ORCID
Francesco Naccarato: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium.
Guillaume Brunin: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium.
Guido Petretto: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium.
Ludger Wirtz: Department of Physics and Materials Science, University of Luxembourg, L-1511, Luxembourg, Luxembourg. ORCID
Geoffroy Hautier: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium.
Gian-Marco Rignanese: Institute of Condensed Matter and Nanoscience (IMCN), Université Catholique de Louvain, B-1348, Louvain-La-Neuve, Belgium. gian-marco.rignanese@uclouvain.be. ORCID
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 computational methodology is discussed and the provided database is described with respect to both its data distribution and its format. Several comparisons with both experimental and ab initio results from literature allow to confirm the reliability of our data. 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.
References
J Phys Chem B. 2010 Dec 23;114(50):16705-12
[PMID: 21126037]
641640/EC | EU Framework Programme for Research and Innovation H2020 | H2020 Priority Excellent Science | H2020 Marie Skłodowska-Curie Actions (H2020 Excellent Science - Marie Skłodowska-Curie Actions)
