1356 35 17648 2 64809 document 17648 PdSe2_dataset.zip application/zip f0a95753166156371688567dd2761efd MD5 11381 2023-12-04 12:32:34 https://researchdata.bath.ac.uk/1356/1/PdSe2_dataset.zip 1356 1 1 application/zip other PdSe2_dataset.zip contains the input files for the two density functional theory codes (VASP and Quantum Espresso) used to generate the computational models presented in the associated paper. en public cc_by

PdSe2_dataset.zip

data archive 472 disk0/00/00/13/56 2024-07-01 13:32:27 2025-07-30 14:54:54 2024-07-01 13:32:27 data_collection show Wolverson Daniel d.wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath TRUE GE0030 dept_physics PdSe2, Raman, DFT, electron-phonon, density functional theory, 2D materials The dataset contains the inputs necessary to reproduce the theoretical calculations presented in the associated paper, the abstract of which is as follows: We report a comprehensive Raman study of the phonon behaviour in bulk and trilayer PdSe2 in the temperature range 5 K-300 K. In the bulk, a remarkable change in the Raman spectrum was observed at 120 K: a significant enhancement of the out-of-plane phonon A1g mode, accompanied by a suppression of the in-plane A2g and B21g modes. This intriguing behavior is attributed to a temperature-dependent resonant excitation effect. Our findings are corroborated by density functional theory (DFT) calculations which confirm an anisotropic electron-phonon coupling related to the relevant optical transitions. Furthermore, nonlinear frequency shifts were identified in all modes, indicating the decay of an optical phonon into multiple optical-acoustic phonons. The study of the Raman emission reported here, complemented by linear optical spectroscopies, bring out a new and unexpected scenario for the vibrational properties of PdSe2 that holds substantial promise for advanced thermoelectric and optical device applications. 2024-07-01 University of Bath public RightsHolder University of Bath Horizon 2020 Framework Programme https://doi.org/10.13039/100010661 824079 OCRE Access to Commercial Services Through the EOSC-hub cent_nan The input files are intended for use with VASP and Quantum Espresso open-source density functional theory codes with pseudopotentials generated by the "atomic" code included with QE and contained in PSlibrary or included within VASP. The Phonopy code was used to generate atomic displacements corresponding to the phonon eigenmodes. The VASP subfolder contains the inputs needed to generate the electronic band structure of PdSe2 and the phonons at the Gamma point. The Phonopy code was used in interactive mode to generate force constants, phonon eignemodes, and displaced structures which were then used to calculate modulated electronic band structures. The QE subfolder "Raman tensor" contains the inputs needed to calculate the phonon frequencies and displacements in Quantum Espresso along with the Raman tensors for PdSe2. The QE subfolder "EPW" contains the inputs required to calcualte the electron-phonon coupling as a function of phonon mode and wavevector via the EPW code. https://www.vasp.at/wiki/index.php/The_VASP_Manual https://doi.org/10.1103/PhysRevB.47.558 https://doi.org/10.1103/PhysRevB.49.14251 https://doi.org/10.1016/0927-0256(96)00008-0 https://doi.org/10.1103/PhysRevB.54.11169 https://doi.org/10.1088/0953-8984/6/40/015 https://doi.org/10.1103/PhysRevB.59.1758 https://www.quantum-espresso.org/ https://doi.org/10.1088/0953-8984/21/39/395502 https://doi.org/10.1088/1361-648X/aa8f79 https://doi.org/10.24435/materialscloud:f3-ym https://phonopy.github.io/phonopy/ https://doi.org/10.1088/1361-648X/acd831 https://doi.org/10.7566/JPSJ.92.012001 https://docs.epw-code.org/ https://doi.org/10.1016/j.cpc.2016.07.028 https://doi.org/10.1103/PhysRevB.76.165108 en 1 10.15125/BATH-01356 https://doi.org/10.1039/d4tc02012j pub open Dataset