1047 36 15138 3 48130 document 15138 projwfc.zip application/zip e0a77ab134b175ecf8f52fb1db4b39c8 MD5 2977 2021-07-20 14:06:02 https://researchdata.bath.ac.uk/1047/1/projwfc.zip 1047 1 1 application/zip other Contains example Quantum Espresso input files for: variable cell relaxation (vc-relax.in) atomic position relaxation (relax.in) band structure calculation (bands.in, pdse2.bands.in) projection of wavefunctions onto atomic orbitals (projwfc.in) en public cc_by

projwfc.zip

data 15336 2 49367 document 15336 3D maps.zip application/zip a08b46f040a754f32f0ddcc2456bb239 MD5 17526340 2021-09-27 09:56:24 https://researchdata.bath.ac.uk/1047/2/3D%20maps.zip 1047 2 2 application/zip other This zipped file contains two sets of 3D angle-resolved photoemission (ARPES) maps obtained at the Spectromicroscopy beamline of the Elettra synchrotron. Each of these constructs a 3D ARPES data cube used to produce the sections of the PdSe2 band structure shown in Figures 2, 3, and 5 of the paper. The format and structure of the files requires proprietary software of the Spectromicroscopy beamline to read and analyse; please contact the corresponding authors of the paper to discuss this. en public cc_by

3D maps.zip

data archive 472 disk0/00/00/10/47 2021-09-27 16:33:43 2024-07-18 12:32:02 2021-09-27 16:33:43 data_collection show Wolverson Daniel D.Wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath TRUE GE0030 dept_physics Quantum Espresso, PdSe2, ARPES, band structure, 2D materials All files are plain text. PdSe$_2$ is an emerging 2D transition-metal dichalcogenide with band gap ranging from $\sim 1.3$~eV in the monolayer to a predicted semimetallic behavior in the bulk. Our measurements reveal the semiconducting nature of the bulk. Furthermore, constant binding-energy maps of reciprocal space display a remarkable site-specific sensitivity to the atomic arrangement and its symmetry. This dataset contains details necessary to reproduce the supporting density functional theory calculations within the associated publication. It also contains the raw experimental ARPES data. 2021-09-27 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/G036101/1 Fundamental Research and Applications in Nano-Electronics, Photonics, Engineering and Bio-Sciences Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/P004830/1 Nano-ARPES Studies of Novel Transition Metal Dichalcogenides Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/M022188/1 Tailoring Magnetic Properties of Mn-Cr Chalcogenide Alloys and Heterostructures 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 Plane wave density functional theory self consistent field calculations of electronic band structure. Angle-resolved photoemission spectroscopy at the Spectromicroscopy beamline of the Elettra synchrotron. Quantum Espresso input files necessary to obtain orbital projections as a function of in-plane momentum for bulk PdSe2. For interpretation of these input files, see the Quantum Espresso documentation. For a key to the naming and contents of the output files, see the documentation for Quantum Espresso routine projwfc.x Quantum Espresso version 6.7 (GNU open source licence). See https://www.quantum-espresso.org/ Beamline software (IGOR macros) local to Spectromicroscopy at Elettra are required to process the experimental data. en 1 10.15125/BATH-01047 https://doi.org/10.1088/2053-1583/ac255a pub Balena High Performance Computing (HPC) System 3e22ef13-31b9-4700-b57e-57bcd3b3b985 open