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JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra

Jens Bröder1,2*, Daniel Wortmann1*, Stefan Blügel1*

1 Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany

2 Department of Physics, RWTH Aachen University, D-52056 Aachen, Germany

* Corresponding authors emails: j.broeder@fz-juelich.de, d.wortmann@fz-juelich.de, s.bluegel@fz-juelich.de
DOI10.24435/materialscloud:3j-p3 [version v1]

Publication date: Nov 05, 2020

How to cite this record

Jens Bröder, Daniel Wortmann, Stefan Blügel, JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra, Materials Cloud Archive 2020.139 (2020), doi: 10.24435/materialscloud:3j-p3.

Description

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

Materials Cloud sections using this data

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Files

File name Size Description
JuCLS_database_v1_0_aiida_export_11_2020.aiida
MD5md5:22c6cba1e8719c461b8b687d9e7e92e2
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
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
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
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
2.8 KiB Comments on the data set and description of the files

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Paper describing the data set and an app for the database.)
J. Bröder, D. Wortmann, S. Blügel (in preparation)
Journal reference (Paper describing the AiiDA-FLEUR package)
J. Bröder, D. Wortmann, S. Blügel, In Extreme Data Workshop 2018 Proceedings Jülich : Forschungszentrums Jülich, IAS Series 40, p 43-48 (2019)
Software (Source code of the AiiDA-FLEUR package)
AiiDA-FLEUR
Software (Reference for the Fleur code that implements the FLAPW method)
FLEUR program

Keywords

core-level shifts chemical shifts binding energies JuCLS core-level XPS X-ray Photoelectron Spectroscopy ESCA FLAPW Fleur density functional theory ab initio aiida-fleur MaX

Version history:

2020.139 (version v1) [This version] Nov 05, 2020 DOI10.24435/materialscloud:3j-p3