Computational Input and Output Files and SX-ARPES Data for: "Multivalley 3D Electronic Structure of PbSe from Soft-X-Ray ARPES and First-Principles Calculations"

Résumé fourni par la source

This dataset contains the complete set of computational input and output files and the soft-X-ray ARPES data associated with the manuscript: "Multivalley 3D Electronic Structure of PbSe from Soft-X-Ray ARPES and First-Principles Calculations". The archive PbSe_Zenodo.zip includes all files required to reproduce the first-principles results reported in the study, including: Input and main output files of the PBE, HSE06, and quasiparticle self-consistent GW (QPGW) calculations of PbSe (VASP 6.4.3, spin-orbit coupling included) Wannier90 interpolations of the band structures and iso-energy surfaces, including the Wannier checkpoint files and Hamiltonians Orbital-projected band structures from PAW and Wannier projections BoltzWann thermoelectric transport calculations and the analysis scripts used for the Seebeck coefficient as a function of carrier density and temperature POTCAR files are not redistributed; each VASP folder lists the PAW datasets used. All computational parameters and methodological details are described in the associated publication. The archive PbSe_SX-ARPES_data.zip contains the soft-X-ray ARPES data measured at the ADRESS beamline of the Swiss Light Source (photon energies 400-900 eV) on the (001) surface of PbSe single crystals: energy-momentum cuts along Gamma-X, Gamma-K, and X-W, k_z dispersions from photon-energy scans, and in-plane and out-of-plane iso-energy maps at several binding energies.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.