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]”

Published: 26 May 2022| Version 1 | DOI: 10.17632/zfy4hkzp35.1
Contributors:
Bohayra Mortazavi,
Suman Chowdhury,
Fazel Shojaei

Description

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.

Files

Steps to reproduce

POSCAR and POTCAR are, respectively, energy minimized lattice and PBE/GGA potential files for the PdPSe monolayer in VASP native formats. AIMD.zip includes the AIMD input data and results with VASP software. Phononic-properties.zip includes data to reproduce phonon dispersion relations, with PHONOPY code.

Institutions

Leibniz Universitat Hannover

Categories

Density Functional Theory Study

License