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]”
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资源简介：
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.
创建时间：
2022-05-26
