DFT + U simulation of the X-ray absorption near-edge structure of bulk UO2 and PuO2

  • Jiali Chen (Creator)

Dataset

Description

Input files for typical calculations in WIEN2k for this work, UO2 and PuO2 unitcell, UO2 and PuO2 supercell for U/Pu LIII edge and O K edge simulations.
Date made available3 May 2023
PublisherMendeley Data

Keywords

  • Computational Chemistry

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