Publication date: Jun 13, 2024
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.
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File name | Size | Description |
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nlodb.json
MD5md5:4b4f533d7248daa937ca78482c3eb1ed
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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. |
nlodb_map.html
MD5md5:e458a5afb27e88aad8a9a074988d6ec2
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5.2 MiB | Interactive visualization of the present database. |
rotation.py
MD5md5:0b8a891d9fecd11e6449797c30c2bf2a
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3.0 KiB | Python script providing a function to modify the SHG or dielectric tensor with respect to a spatial rotation of the crystal. |
README.md
MD5md5:b597a806bd60d4f65746caeda5389c38
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5.6 KiB | Description of the database format and its visualization as well as the provided Python script. |
2024.87 (version v1) [This version] | Jun 13, 2024 | DOI10.24435/materialscloud:w5-d6 |