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

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Scientific Data
|July 11, 2024
PubMed
Summary

This study presents a database of nonlinear optical properties for 579 inorganic semiconductors, computed using density-functional perturbation theory. This resource aims to accelerate the discovery of new nonlinear optical crystals for optoelectronic applications.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational chemistry

Background:

  • Optical materials are crucial for modern optoelectronics, with nonlinear optical crystals enabling broader electromagnetic wave manipulation.
  • Discovering new nonlinear optical crystals is challenging due to conflicting material property requirements, hindering technological advancement.

Purpose of the Study:

  • To compute and provide a comprehensive dataset of static nonlinear susceptibility and dielectric tensor for 579 inorganic semiconductors.
  • To facilitate the identification of novel nonlinear optical crystals for experimental investigation and technological development.

Main Methods:

  • Density-functional perturbation theory (DFPT) was employed for ab initio calculations.
  • A systematic computational approach was used to derive static nonlinear susceptibility and dielectric tensor values.
  • The reliability of the computational methodology was validated against existing experimental and ab initio data.

Main Results:

  • A database of computed static nonlinear susceptibility and dielectric tensor for 579 inorganic semiconductors has been generated.
  • The data distribution and format of the database are detailed.
  • The accuracy of the computed data is confirmed through comparisons with literature values.

Conclusions:

  • The generated dataset serves as a valuable resource for identifying promising nonlinear optical crystal candidates.
  • This work aims to stimulate further experimental research into novel nonlinear optical materials.
  • The findings support the advancement of optoelectronic technologies in sectors like medicine and energy.