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data_figure_1a.txt

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data_figure_1b.txt

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calculated_frequencies_figure_2.txt

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calculation_details_for_figures_2-4.txt

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readme_figure_4.txt

documentation 2578 4 6268 document 2578 ReS2_inputs.zip application/zip bc6f7ff15f00389b8a6e2919a5bd607f MD5 1556 2016-03-16 13:00:26 https://researchdata.bath.ac.uk/130/6/ReS2_inputs.zip 130 6 4 application/zip other en public

ReS2_inputs.zip

data 2579 4 6270 document 2579 ReSe2_inputs.zip application/zip 331bfb958e6bdbd80a5b09ee3ce1a16a MD5 1438 2016-03-16 13:00:30 https://researchdata.bath.ac.uk/130/7/ReSe2_inputs.zip 130 7 5 application/zip other en public

ReSe2_inputs.zip

data 2580 4 6272 document 2580 TcS2_inputs.zip application/zip e76b5c660e1bf0d5d7390e29203c0b44 MD5 1505 2016-03-16 13:00:33 https://researchdata.bath.ac.uk/130/8/TcS2_inputs.zip 130 8 6 application/zip other en public

TcS2_inputs.zip

data 2581 1 6283 document 2581 indexcodes.txt text/plain dedf7628a1b4f901bb88b593d795c164 MD5 6342 2016-03-16 13:10:26 https://researchdata.bath.ac.uk/130/9/indexcodes.txt 130 9 9 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/2573 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/2573 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/2573 2582 1 6284 document 2582 indexcodes.txt text/plain e8ae12d18dd6190a193eb6966f610a5e MD5 6066 2016-03-16 13:10:27 https://researchdata.bath.ac.uk/130/10/indexcodes.txt 130 10 10 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/2574 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/2574 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/2574 2583 1 6285 document 2583 indexcodes.txt text/plain 6d3a9b6ae83e97d676ab566a04dd3914 MD5 372 2016-03-16 13:10:27 https://researchdata.bath.ac.uk/130/11/indexcodes.txt 130 11 11 text/plain other Generate index codes conversion from other to indexcodes en public

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http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/2575 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/2575 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/2575 2584 1 6286 document 2584 indexcodes.txt text/plain 78045042929043e92c84f75f35b5f383 MD5 383 2016-03-16 13:10:27 https://researchdata.bath.ac.uk/130/12/indexcodes.txt 130 12 12 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/2576 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/2576 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/2576 2585 1 6287 document 2585 indexcodes.txt text/plain 3b586f6909e40bdf01c32b67fefca1d1 MD5 58 2016-03-16 13:10:27 https://researchdata.bath.ac.uk/130/13/indexcodes.txt 130 13 13 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/2577 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/2577 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/2577 archive 472 disk0/00/00/01/30 2016-05-17 09:15:54 2024-07-16 12:16:35 2016-05-17 09:15:54 data_collection show Wolverson Daniel D.Wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath TRUE Hart Lewis L.S.Hart@bath.ac.uk University of Bath FALSE dept_physics Nanoscale materials The rhenium and technetium dichalcogenides are layered van der Waals semiconductors which show a large number of Raman-active zone centre phonon modes as a result of their unusually large unit cells and deviation from hexagonal symmetry. They thus offer the possibility of introducing in-plane anisotropy into composite heterostructures based on van der Waals materials, and Raman spectroscopy is generally used to determine their in-plane orientation. We show that first principles calculations give a good description of the lattice dynamics of this family of materials and thus predict the zone-center phonon frequencies and Raman activities of TcS2. We consider the distribution of the phonon modes in frequency and their atomic displacements, and give a unified understanding of the phonon frequencies and Raman spectra of ReS2, TcS2 and ReSe2 in terms of the scaling of Raman frequency with the chalcogen mass. 2016-05 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/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 Raman microscopy and first principles calculations Files containing the measured data and the input parameters to the calculations are given here. The associated publication gives further details of the methodology. https://www.quantum-espresso.org/ en 1 10.15125/BATH-00130 https://doi.org/10.1186/s11671-016-1459-9 pub open