Sulfur and oxygen impurities in ReSe2: symmetry breaking and local vibrational modes

Sulfur and oxygen impurities in ReSe2: symmetry breaking and local vibrational modes

This dataset supports the publication "Identifying light impurities in transition metal dichalcogenides: the local vibrational modes of S and O in ReSe2 and MoSe2". It contains shell scripts for running Quantum Espresso code and the original spectroscopic data in Origin Project (.opj) file format.

Cite this dataset as:
Wolverson, D., Hart, L., Webb, J., 2017. Sulfur and oxygen impurities in ReSe2: symmetry breaking and local vibrational modes. University of Bath. https://doi.org/10.15125/BATH-00373.

Export

Data

Origin_files.zip
application/zip (691kB)
Creative Commons: Attribution 4.0

Code

PWSCF_scripts.zip
application/zip (14kB)
Software: MIT License

Creators

Daniel Wolverson
University of Bath

Lewis Hart
University of Bath

James Webb
University of Bath

Coverage

Collection date(s):

30 May 2017

Documentation

Data collection method:

Raman spectroscopy as described in the Methods section of the associated publication: https://researchportal.bath.ac.uk/en/publications/6ae96ef2-7f3f-4712-8cec-a622f6fcff11

Technical details and requirements:

The Origin Project (.opj) files were created in Origin 2016, and may be viewed with the Origin Viewer application: https://www.originlab.com/. The shell scripts require BASH, a Message Passing Interface (MPI) implementation, and Quantum Espresso (http://www.quantum-espresso.org/); some variables within the scripts hold path names that must be adjusted according to circumstance.

Funders

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

Nano-ARPES Studies of Novel Transition Metal Dichalcogenides
EP/P004830/1

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

Tailoring Magnetic Properties of MN-CR Chalcogenide Alloys and Heterostructures
EP/M022188/1

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00373

URL for this record: https://researchdata.bath.ac.uk/id/eprint/373

Related articles

Hart, L. S., Webb, J. L., Murkin, S., Wolverson, D. and Lin, D.-Y., 2017. Identifying light impurities in transition metal dichalcogenides: the local vibrational modes of S and O in ReSe2 and MoSe2 . npj 2D Materials and Applications, 1(1). Available from: https://doi.org/10.1038/s41699-017-0043-1.

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