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

1109 33 15645 3 51147 document 15645 PWSCF_input_files.zip application/zip a97c6124ffd6bc903526247b5a5c20a5 MD5 5722 2022-01-25 13:16:51 https://researchdata.bath.ac.uk/1109/1/PWSCF_input_files.zip 1109 1 1 application/zip other 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). en public cc_by

PWSCF_input_files.zip

data archive 472 disk0/00/00/11/09 2022-06-01 12:37:43 2024-07-15 10:59:55 2022-06-01 12:37:43 data_collection show Wolverson Daniel D.Wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath TRUE Dataset for "First-principles estimation of core level shifts for Hf, Ta, W and Re" GE0030 dept_physics TaSe2, XPS, photoelectron spectroscopy, DFT, density functional theory, transition metals, core level shifts Input files follow the order of the figures in the paper. 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. 2022-05-24 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L015544/1 EPSRC Centre for Doctoral Training in Condensed Matter Physics cent_nan This dataset contains details necessary to reproduce the density functional theory calculations within the associated publication. 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. https://doi.org/10.1021/acs.jpcc.2c00981 en 1 10.15125/BATH-01109 https://doi.org/10.1021/acs.jpcc.2c00981 pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open Dataset