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Publication date: Jul 27, 2023
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements frequently need theoretical support in order to unambiguously decipher and assign complex spectra. Linear-response theory provides an effective way to obtain the higher-order derivatives needed, but its applicability to modern exchange-correlation functionals remains limited. Here, we devise an automated, open-source, user-friendly approach based on ground-state density-functional theory and the electric enthalpy functional to allow seamless calculations of first-principles infrared and Raman spectra. By employing a finite-displacement and finite-field approach, we allow for the use of any functional, as well as an efficient treatment of large low-symmetry structures. Additionally, we propose a simple scheme for efficiently sampling the Brillouin zone with different electric fields. To demonstrate the capabilities of our approach, we provide illustrations using the ferroelectric LiNbO₃ crystal as a paradigmatic example. We predict infrared and Raman spectra using various (semi)local, Hubbard corrected, and hybrid functionals. Our results also show how PBE0 and extended Hubbard functionals yield in this case the best match in term of peak positions and intensities, respectively.
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File name | Size | Description |
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vibroscopy-linbo3.aiida
MD5md5:5a8fb84c9eb7bd8bae97d3445f1aacfe
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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1.2 GiB | AiiDA database containing the full provenance of tests, relaxation and vibrational spectra calculations of LiNbO₃ using 7 different functionals. |
README.md
MD5md5:9b7b006887baa75a9eebc66ca66be512
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1.8 KiB | Instructions |
2024.49 (version v2) | Mar 22, 2024 | DOI10.24435/materialscloud:pr-s2 |
2023.118 (version v1) [This version] | Jul 27, 2023 | DOI10.24435/materialscloud:90-36 |