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oai:data.mendeley.com/zfy4hkzp35.1 2022-05-26T15:11:37Z

Mortazavi, Bohayra Data for manuscript: Comment on “Two-dimensional Penta-like PdPSe with puckered pentagonal structure: A first-principle study [Phys. Chem. Chem. Phys., 2022, 24, 9990-9997]” Mendeley Data Data for manuscript: Comment on “Two-dimensional Penta-like PdPSe with puckered pentagonal structure: A first-principle study [Phys. Chem. Chem. Phys., 2022, 24, 9990-9997]” POSCAR and POTCAR are, respectively, energy minimized lattice and PBE/GGA potential files for the PdPSe monolayer in VASP native formats. PBE and HSE06 folders include electronic structure calculations results, find "vasprun.xml" The Sigma-vs-Concentration.zip contains the electrical conductivity as a function of carrier concentration at 300, 500 and 700 K The Seebeck-vs-Concentration.zip contains the Seebeck coefficient as a function of carrier concentration at 300, 500 and 700 K The KappaE-vs-Concentration.zip file contains the electronic thermal conductivity as a function of carrier concentration at 300, 500 and 700 K. AIMD.zip includes the AIMD input data and results with VASP software. Phononic-properties.zip includes data related to the phonon dispersion relations, with PHONOPY code. Density Functional Theory Study Chowdhury, Suman Shojaei, Fazel Dataset doi:10.17632/zfy4hkzp35.1 oai:data.mendeley.com/zfy4hkzp35.1 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/zfy4hkzp35 2022-05-26T15:11:37Z