Dataset for "First-principles estimation of core level shifts for Hf, Ta, W and Re"

Input files for the open source Quantum Espresso code are provided to reproduce the calculations presented in the paper with the following abstract.

A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4$f$ electrons of Hf, Ta, W and Re; these elements were selected because their 4$f$ levels are relatively shallow in energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe$_2$ in the commensurate charge density wave phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the charge density wave. Finally, unterminated surface core level shifts in the hypothetical MXene Ta$_3$C$_2$ are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

Keywords:
TaSe2, XPS, photoelectron spectroscopy, DFT, density functional theory, transition metals, core level shifts
Subjects:
Materials sciences

Cite this dataset as:
Wolverson, D., 2022. Dataset for "First-principles estimation of core level shifts for Hf, Ta, W and Re". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01109.

Export

[QR code for this page]

Data

PWSCF_input_files.zip
application/zip (5kB)
Creative Commons: Attribution 4.0

Contains example SCF input files for slabs of Hf, Re, Ta and W (with (001) orientation except for W, which is (110) oriented, for reasons explained in the associated publication. These files enable the user to reproduce the Quantum Espresso calculation of the electronic density of states of these materials (the SCF calculations should be followed by NSCF calculations using the same input parameters and then a PROJWFC calculation, as demonstrated in the QE documentation).

Creators

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

This dataset contains details necessary to reproduce the density functional theory calculations within the associated publication.

Technical details and requirements:

The input files are intended for use with Quantum Espresso open-source density functional theory code (https://www.quantum-espresso.org/) with pseudopotentials generated by the "atomic" code included with QE and contained in PSlibrary (https://www.materialscloud.org/discover/sssp/plot/efficiency/). Quantum Espresso is described in the following papers: Giannozzi, P., et al., 2009. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39), 395502. Available from: https://doi.org/10.1088/0953-8984/21/39/395502. Giannozzi, P., et al., 2017. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46), 465901. Available from: https://doi.org/10.1088/1361-648X/aa8f79.

Additional information:

Input files follow the order of the figures in the paper.

Methodology link:

Wolverson, D., Smith, B., Da Como, E., Sayers, C., Wan, G., Pasquali, L., and Cattelan, M., 2022. First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re. The Journal of Physical Chemistry C. Available from: https://doi.org/10.1021/acs.jpcc.2c00981.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

EPSRC Centre for Doctoral Training in Condensed Matter Physics
EP/L015544/1

Publication details

Publication date: 24 May 2022
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-01109

URL for this record: https://researchdata.bath.ac.uk/id/eprint/1109

Related papers and books

Wolverson, D., Smith, B., Da Como, E., Sayers, C., Wan, G., Pasquali, L., and Cattelan, M., 2022. First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re. The Journal of Physical Chemistry C. Available from: https://doi.org/10.1021/acs.jpcc.2c00981.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Daniel Wolverson

Departments:

Faculty of Science
Physics

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology