Publication date: Nov 05, 2020
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as chemical shifts). The calculations for this database were performed with the FLEUR program [1], a feature-full, freely available, open source FLAPW (full-potential linearized augmented planewave) code, based on density-functional theory. The FLAPW-method is a very accurate all-electron method which within density functional theory is universally applicable to all atoms of the periodic table. All calculations are run with AiiDA through workflows within the AiiDA-FLEUR package (version 0.12.3) [2]. Our database collects predicted core-level shifts, binding energies for X-ray photoelectron spectroscopy (XPS) and as a side product formation energies. Core-level shifts are calculated within the initial state approximation and binding energies are extracted from core-hole simulations. The JuCLS v1.0 contains initial state core-level shifts and formation energies on 4435 of the 5058 stable binary metals from the Materials project database (MP) and calculations on 1271 elemental crystals from the Inorganic Crystal Structure Database (ICSD). This corresponds currently to over 130 000 unique core-level shifts and over 15 000 unique main line core-level shifts. The JuCLS database allows for the construction of theoretical X-ray photoelectron spectra containing a possible mixture of these materials. Furthermore, it allows for a direct chemical characterization of materials. [1] https://flapw.de and www.judft.de [2] https://github.com/JuDFTteam/aiida-fleur
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File name | Size | Description |
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JuCLS_database_v1_0_aiida_export_11_2020.aiida
MD5md5:22c6cba1e8719c461b8b687d9e7e92e2
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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1.6 GiB | AiiDA export file with all provenance tracked calculations of the core-level shift results of the JuCLS database. Contains data and calculations, created through aiida-fleur WorkChains. |
ICSD_structure_provenance_info.txt
MD5md5:aec5e8fb6c687a3442e8f96555104f88
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278.5 KiB | File relating ICSD structure with their ICSD ID to result nodes still contained in the AiiDA export file. |
all_mp_binary_metal_cls_data.json
MD5md5:32b89047250f0878dde9b854561ea4a6
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18.5 MiB | A json file containing the contents, (i.e Core-level shifts) of the nodes of the 'MP_binary_metals_initial_cls_scf_outputdicts_success_ken_0_2_soc_mag' group. |
all_icsd_element_cls_data.json
MD5md5:7d59e1583c2df9f59d69d90a4c6084c3
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4.5 MiB | A json file containing the contents (i.e Core-level shifts) of the nodes of the 'ICSD_initial_cls_output_dummy_nodes' group. |
README.txt
MD5md5:6a925d2c022ef8a0b6bf0bb07a779017
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2.8 KiB | Comments on the data set and description of the files |
2020.139 (version v1) [This version] | Nov 05, 2020 | DOI10.24435/materialscloud:3j-p3 |